(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide

C135H124F27N39O19 — CID 158804528

IUPAC(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide
SMILESCC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c1.CC(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(CNc1ncn[nH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(NC(=O)CCn2cc(F)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O2.C20H22F3N5O4.C19H21F3N6O4.C17H16F3N5O3.C15H12F4N4O.C15H14F3N5O2.C14H10F4N4O.C14H13F3N6O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(22)6-3-13)19(30)28-17-7-4-14(9-26)18(8-17)21(23,24)25;1-18(2,3)32-17(30)27-14-9-25-28(10-14)11-19(4,31)16(29)26-13-6-5-12(8-24)15(7-13)20(21,22)23;1-17(2,3)32-16(30)27-12-8-25-28(9-12)10-18(4,31)15(29)26-11-5-13(19(20,21)22)14(6-23)24-7-11;1-10(26)23-13-7-22-25(8-13)9-16(2,28)15(27)24-12-4-3-11(6-21)14(5-12)17(18,19)20;1-9(7-23-8-11(16)6-21-23)14(24)22-12-3-2-10(5-20)13(4-12)15(17,18)19;1-14(25,8-23-7-10(20)6-21-23)13(24)22-11-3-2-9(5-19)12(4-11)15(16,17)18;15-10-7-20-22(8-10)4-3-13(23)21-11-2-1-9(6-19)12(5-11)14(16,17)18;1-13(25,6-19-12-20-7-21-23-12)11(24)22-9-3-2-8(5-18)10(4-9)14(15,16)17/h2-8,10-11,31H,12H2,1H3,(H,28,30);5-7,9-10,31H,11H2,1-4H3,(H,26,29)(H,27,30);5,7-9,31H,10H2,1-4H3,(H,26,29)(H,27,30);3-5,7-8,28H,9H2,1-2H3,(H,23,26)(H,24,27);2-4,6,8-9H,7H2,1H3,(H,22,24);2-4,6-7,25H,8,20H2,1H3,(H,22,24);1-2,5,7-8H,3-4H2,(H,21,23);2-4,7,25H,6H2,1H3,(H,22,24)(H2,19,20,21,23)/t20-;19-;18-;16-;;14-;;13-/m0000.0.0/s1
InChIKeyITXFNNNURBNBBC-HDPUTSSISA-N
MW3109.68 g/mol
LogP21.88
Rot. Bonds37

About (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide

(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide (PubChem CID 158804528) has the molecular formula C135H124F27N39O19 and a molecular weight of 3109.68 g/mol. Its IUPAC name is (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide
PubChem CID158804528
Molecular FormulaC135H124F27N39O19
Molecular Weight3109.68 g/mol
Exact Mass3107.95
IUPAC Name(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide
SMILESCC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c1.CC(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(CNc1ncn[nH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(NC(=O)CCn2cc(F)cn2)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4O2.C20H22F3N5O4.C19H21F3N6O4.C17H16F3N5O3.C15H12F4N4O.C15H14F3N5O2.C14H10F4N4O.C14H13F3N6O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(22)6-3-13)19(30)28-17-7-4-14(9-26)18(8-17)21(23,24)25;1-18(2,3)32-17(30)27-14-9-25-28(10-14)11-19(4,31)16(29)26-13-6-5-12(8-24)15(7-13)20(21,22)23;1-17(2,3)32-16(30)27-12-8-25-28(9-12)10-18(4,31)15(29)26-11-5-13(19(20,21)22)14(6-23)24-7-11;1-10(26)23-13-7-22-25(8-13)9-16(2,28)15(27)24-12-4-3-11(6-21)14(5-12)17(18,19)20;1-9(7-23-8-11(16)6-21-23)14(24)22-12-3-2-10(5-20)13(4-12)15(17,18)19;1-14(25,8-23-7-10(20)6-21-23)13(24)22-11-3-2-9(5-19)12(4-11)15(16,17)18;15-10-7-20-22(8-10)4-3-13(23)21-11-2-1-9(6-19)12(5-11)14(16,17)18;1-13(25,6-19-12-20-7-21-23-12)11(24)22-9-3-2-8(5-18)10(4-9)14(15,16)17/h2-8,10-11,31H,12H2,1H3,(H,28,30);5-7,9-10,31H,11H2,1-4H3,(H,26,29)(H,27,30);5,7-9,31H,10H2,1-4H3,(H,26,29)(H,27,30);3-5,7-8,28H,9H2,1-2H3,(H,23,26)(H,24,27);2-4,6,8-9H,7H2,1H3,(H,22,24);2-4,6-7,25H,8,20H2,1H3,(H,22,24);1-2,5,7-8H,3-4H2,(H,21,23);2-4,7,25H,6H2,1H3,(H,22,24)(H2,19,20,21,23)/t20-;19-;18-;16-;;14-;;13-/m0000.0.0/s1
InChIKeyITXFNNNURBNBBC-HDPUTSSISA-N
XLogP21.88
TPSA867.51 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds37
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003109.68
LogP ≤ 521.88
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

Analyze (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide?
The IUPAC name of (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide (CID 158804528) is (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide.
What is the SMILES notation for (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide?
The canonical SMILES for (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide is CC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c1.CC(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(CNc1ncn[nH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.C[C@](O)(Cn1cc(N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(NC(=O)CCn2cc(F)cn2)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide?
The InChIKey is ITXFNNNURBNBBC-HDPUTSSISA-N. The full InChI is InChI=1S/C21H16F4N4O2.C20H22F3N5O4.C19H21F3N6O4.C17H16F3N5O3.C15H12F4N4O.C15H14F3N5O2.C14H10F4N4O.C14H13F3N6O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(22)6-3-13)19(30)28-17-7-4-14(9-26)18(8-17)21(23,24)25;1-18(2,3)32-17(30)27-14-9-25-28(10-14)11-19(4,31)16(29)26-13-6-5-12(8-24)15(7-13)20(21,22)23;1-17(2,3)32-16(30)27-12-8-25-28(9-12)10-18(4,31)15(29)26-11-5-13(19(20,21)22)14(6-23)24-7-11;1-10(26)23-13-7-22-25(8-13)9-16(2,28)15(27)24-12-4-3-11(6-21)14(5-12)17(18,19)20;1-9(7-23-8-11(16)6-21-23)14(24)22-12-3-2-10(5-20)13(4-12)15(17,18)19;1-14(25,8-23-7-10(20)6-21-23)13(24)22-11-3-2-9(5-19)12(4-11)15(16,17)18;15-10-7-20-22(8-10)4-3-13(23)21-11-2-1-9(6-19)12(5-11)14(16,17)18;1-13(25,6-19-12-20-7-21-23-12)11(24)22-9-3-2-8(5-18)10(4-9)14(15,16)17/h2-8,10-11,31H,12H2,1H3,(H,28,30);5-7,9-10,31H,11H2,1-4H3,(H,26,29)(H,27,30);5,7-9,31H,10H2,1-4H3,(H,26,29)(H,27,30);3-5,7-8,28H,9H2,1-2H3,(H,23,26)(H,24,27);2-4,6,8-9H,7H2,1H3,(H,22,24);2-4,6-7,25H,8,20H2,1H3,(H,22,24);1-2,5,7-8H,3-4H2,(H,21,23);2-4,7,25H,6H2,1H3,(H,22,24)(H2,19,20,21,23)/t20-;19-;18-;16-;;14-;;13-/m0000.0.0/s1.
What are the key properties of (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide?
(2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide has a molecular weight of 3109.68 g/mol, XLogP of 21.88, 37 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetamidopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;(2S)-3-(4-aminopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;tert-butyl N-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;tert-butyl N-[1-[(2S)-3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide;N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide;(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(1H-1,2,4-triazol-5-ylamino)propanamide is sourced from PubChem (CID 158804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).