5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate

C76H87BBrF9N16O11 — CID 160992481

IUPAC5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(F)(F)F.COC(=O)c1ccc(C2CC2)cc1C(F)(F)F.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.Cc1cc(C2CC2)ccc1C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C)c3)n2)[C@@H]1C.O=C(O)c1ccc(C2CC2)cc1C(F)(F)F.OB(O)C1CC1
InChIInChI=1S/C26H32N8O2.C15H22N8O.C12H11F3O2.C11H9F3O2.C9H6BrF3O2.C3H7BO2/c1-15-11-18(17-6-7-17)8-9-20(15)26(36)31-21-5-4-10-34(16(21)2)22-13-28-23(24(27)35)25(32-22)30-19-12-29-33(3)14-19;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-17-11(16)9-5-4-8(7-2-3-7)6-10(9)12(13,14)15;12-11(13,14)9-5-7(6-1-2-6)3-4-8(9)10(15)16;1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13;5-4(6)3-1-2-3/h8-9,11-14,16-17,21H,4-7,10H2,1-3H3,(H2,27,35)(H,30,32)(H,31,36);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);4-7H,2-3H2,1H3;3-6H,1-2H2,(H,15,16);2-4H,1H3;3,5-6H,1-2H2/t16-,21-;9-,11-;;;;/m11..../s1
InChIKeyTUUYBOLJBADTFW-ZYPFBKJRSA-N
MW1662.33 g/mol
LogP12.92
Rot. Bonds17

About 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate (PubChem CID 160992481) has the molecular formula C76H87BBrF9N16O11 and a molecular weight of 1662.33 g/mol. Its IUPAC name is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate
PubChem CID160992481
Molecular FormulaC76H87BBrF9N16O11
Molecular Weight1662.33 g/mol
Exact Mass1660.59
IUPAC Name5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(F)(F)F.COC(=O)c1ccc(C2CC2)cc1C(F)(F)F.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.Cc1cc(C2CC2)ccc1C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C)c3)n2)[C@@H]1C.O=C(O)c1ccc(C2CC2)cc1C(F)(F)F.OB(O)C1CC1
InChIInChI=1S/C26H32N8O2.C15H22N8O.C12H11F3O2.C11H9F3O2.C9H6BrF3O2.C3H7BO2/c1-15-11-18(17-6-7-17)8-9-20(15)26(36)31-21-5-4-10-34(16(21)2)22-13-28-23(24(27)35)25(32-22)30-19-12-29-33(3)14-19;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-17-11(16)9-5-4-8(7-2-3-7)6-10(9)12(13,14)15;12-11(13,14)9-5-7(6-1-2-6)3-4-8(9)10(15)16;1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13;5-4(6)3-1-2-3/h8-9,11-14,16-17,21H,4-7,10H2,1-3H3,(H2,27,35)(H,30,32)(H,31,36);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);4-7H,2-3H2,1H3;3-6H,1-2H2,(H,15,16);2-4H,1H3;3,5-6H,1-2H2/t16-,21-;9-,11-;;;;/m11..../s1
InChIKeyTUUYBOLJBADTFW-ZYPFBKJRSA-N
XLogP12.92
TPSA389.40 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.33
LogP ≤ 512.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
2-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol;5-[(2R,3R)-3-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoic acid
CID 161702144
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-tert-butyl-2-fluorobenzoic acid;5-[(2R,3R)-3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 2-amino-4-tert-butylbenzoate;methyl 4-tert-butyl-2-fluorobenzoate
CID 157050386
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
CID 157401154
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;bis(1-(4-bromophenyl)cyclopropan-1-ol);tris(tert-butyl(dimethyl)silane);4-(1-hydroxycyclopropyl)benzoic acid;bis(5-[(2R,3R)-3-[[4-(1-hydroxycyclopropyl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide)
CID 158070487
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;cyclopropylboronic acid;5-[(2R,3R)-3-(6-cyclopropyl-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;5-[(2R,3R)-3-(6-cyclopropyl-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
CID 159333717
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;[1-(4-bromophenyl)cyclopropyl]methanol;4-[1-(hydroxymethyl)cyclopropyl]benzoic acid;5-[(2R,3R)-3-[[4-[1-(hydroxymethyl)cyclopropyl]benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 159844049
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;2-(4-bromophenyl)propane-1,2-diol;4-(1,2-dihydroxypropan-2-yl)benzoic acid;5-[(2R,3R)-3-[[4-(1,2-dihydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 161924424
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-(2-fluoropropan-2-yl)benzoic acid;5-[(2R,3R)-3-[[4-(2-fluoropropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-(2-hydroxypropan-2-yl)benzoic acid;methyl 4-(2-fluoropropan-2-yl)benzoate;methyl 4-(2-hydroxypropan-2-yl)benzoate
CID 161998959

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate?
The IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate (CID 160992481) is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(Br)cc1C(F)(F)F.COC(=O)c1ccc(C2CC2)cc1C(F)(F)F.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.Cc1cc(C2CC2)ccc1C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C)c3)n2)[C@@H]1C.O=C(O)c1ccc(C2CC2)cc1C(F)(F)F.OB(O)C1CC1.
What is the InChIKey of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate?
The InChIKey is TUUYBOLJBADTFW-ZYPFBKJRSA-N. The full InChI is InChI=1S/C26H32N8O2.C15H22N8O.C12H11F3O2.C11H9F3O2.C9H6BrF3O2.C3H7BO2/c1-15-11-18(17-6-7-17)8-9-20(15)26(36)31-21-5-4-10-34(16(21)2)22-13-28-23(24(27)35)25(32-22)30-19-12-29-33(3)14-19;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-17-11(16)9-5-4-8(7-2-3-7)6-10(9)12(13,14)15;12-11(13,14)9-5-7(6-1-2-6)3-4-8(9)10(15)16;1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13;5-4(6)3-1-2-3/h8-9,11-14,16-17,21H,4-7,10H2,1-3H3,(H2,27,35)(H,30,32)(H,31,36);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);4-7H,2-3H2,1H3;3-6H,1-2H2,(H,15,16);2-4H,1H3;3,5-6H,1-2H2/t16-,21-;9-,11-;;;;/m11..../s1.
What are the key properties of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate?
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate has a molecular weight of 1662.33 g/mol, XLogP of 12.92, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 160992481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).