4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C49H61F2N11O7 — CID 162169258

IUPAC4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.CNc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1.CNc1cc(-c2cc(N)n(C)n2)ccn1
InChIInChI=1S/C25H30FN5O3.C14H18FNO4.C10H13N5/c1-25(2,3)34-24(33)29-21(12-16-6-8-18(26)9-7-16)22(32)15-19-14-20(30-31(19)5)17-10-11-28-23(13-17)27-4;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;1-12-10-5-7(3-4-13-10)8-6-9(11)15(2)14-8/h6-11,13-14,21H,12,15H2,1-5H3,(H,27,28)(H,29,33);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);3-6H,11H2,1-2H3,(H,12,13)/t21-;11-;/m00./s1
InChIKeyZNOHSRXSVOYJJN-QGKOOKFBSA-N
MW954.09 g/mol
LogP7.36
Rot. Bonds14

About 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 162169258) has the molecular formula C49H61F2N11O7 and a molecular weight of 954.09 g/mol. Its IUPAC name is 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID162169258
Molecular FormulaC49H61F2N11O7
Molecular Weight954.09 g/mol
Exact Mass953.47
IUPAC Name4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.CNc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1.CNc1cc(-c2cc(N)n(C)n2)ccn1
InChIInChI=1S/C25H30FN5O3.C14H18FNO4.C10H13N5/c1-25(2,3)34-24(33)29-21(12-16-6-8-18(26)9-7-16)22(32)15-19-14-20(30-31(19)5)17-10-11-28-23(13-17)27-4;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;1-12-10-5-7(3-4-13-10)8-6-9(11)15(2)14-8/h6-11,13-14,21H,12,15H2,1-5H3,(H,27,28)(H,29,33);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);3-6H,11H2,1-2H3,(H,12,13)/t21-;11-;/m00./s1
InChIKeyZNOHSRXSVOYJJN-QGKOOKFBSA-N
XLogP7.36
TPSA242.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.09
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158998678
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67564246
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22857905
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 162169258) is 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.CNc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1.CNc1cc(-c2cc(N)n(C)n2)ccn1.
What is the InChIKey of 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZNOHSRXSVOYJJN-QGKOOKFBSA-N. The full InChI is InChI=1S/C25H30FN5O3.C14H18FNO4.C10H13N5/c1-25(2,3)34-24(33)29-21(12-16-6-8-18(26)9-7-16)22(32)15-19-14-20(30-31(19)5)17-10-11-28-23(13-17)27-4;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;1-12-10-5-7(3-4-13-10)8-6-9(11)15(2)14-8/h6-11,13-14,21H,12,15H2,1-5H3,(H,27,28)(H,29,33);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);3-6H,11H2,1-2H3,(H,12,13)/t21-;11-;/m00./s1.
What are the key properties of 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 954.09 g/mol, XLogP of 7.36, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 162169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).