2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide

C73H81Cl2N23O5 — CID 157105424

IUPAC2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Cl)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(CC#N)c2)n1.N#CCn1cc(N)cn1.[C-]#[N+]c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3)[C@H]2C)nc1Cl
InChIInChI=1S/C26H29N9O2.C21H24ClN5O2.C21H22ClN5O.C5H6N4/c1-16-21(32-26(37)19-8-6-18(7-9-19)17-4-5-17)3-2-11-35(16)22-14-29-23(24(28)36)25(33-22)31-20-13-30-34(15-20)12-10-27;1-12-16(25-21(29)15-8-6-14(7-9-15)13-4-5-13)3-2-10-27(12)17-11-24-18(20(23)28)19(22)26-17;1-13-17(25-21(28)16-9-7-15(8-10-16)14-5-6-14)4-3-11-27(13)18-12-24-20(23-2)19(22)26-18;6-1-2-9-4-5(7)3-8-9/h6-9,13-17,21H,2-5,11-12H2,1H3,(H2,28,36)(H,31,33)(H,32,37);6-9,11-13,16H,2-5,10H2,1H3,(H2,23,28)(H,25,29);7-10,12-14,17H,3-6,11H2,1H3,(H,25,28);3-4H,2,7H2/t16-,21-;12-,16-;13-,17?;/m111./s1
InChIKeyAGFYPXYMQWUBAP-DANPCNAISA-N
MW1431.51 g/mol
LogP9.93
Rot. Bonds18

About 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide

2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 157105424) has the molecular formula C73H81Cl2N23O5 and a molecular weight of 1431.51 g/mol. Its IUPAC name is 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
PubChem CID157105424
Molecular FormulaC73H81Cl2N23O5
Molecular Weight1431.51 g/mol
Exact Mass1429.62
IUPAC Name2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Cl)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(CC#N)c2)n1.N#CCn1cc(N)cn1.[C-]#[N+]c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3)[C@H]2C)nc1Cl
InChIInChI=1S/C26H29N9O2.C21H24ClN5O2.C21H22ClN5O.C5H6N4/c1-16-21(32-26(37)19-8-6-18(7-9-19)17-4-5-17)3-2-11-35(16)22-14-29-23(24(28)36)25(33-22)31-20-13-30-34(15-20)12-10-27;1-12-16(25-21(29)15-8-6-14(7-9-15)13-4-5-13)3-2-10-27(12)17-11-24-18(20(23)28)19(22)26-17;1-13-17(25-21(28)16-9-7-15(8-10-16)14-5-6-14)4-3-11-27(13)18-12-24-20(23-2)19(22)26-18;6-1-2-9-4-5(7)3-8-9/h6-9,13-17,21H,2-5,11-12H2,1H3,(H2,28,36)(H,31,33)(H,32,37);6-9,11-13,16H,2-5,10H2,1H3,(H2,23,28)(H,25,29);7-10,12-14,17H,3-6,11H2,1H3,(H,25,28);3-4H,2,7H2/t16-,21-;12-,16-;13-,17?;/m111./s1
InChIKeyAGFYPXYMQWUBAP-DANPCNAISA-N
XLogP9.93
TPSA386.17 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.51
LogP ≤ 59.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 124109665
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 124109671
5-[(2R,3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 124110105
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 124110249
5-[(3S,4R)-3-[(4-cyclopropylbenzoyl)amino]-4-fluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 124120932
5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 135362305
5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 135362307
4-Cyclopropylbenzamide;ethane;5-piperidin-1-yl-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 145201099
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone;[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 158350839
5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 158772655
3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 90980190
N-(3-chloro-2-pyridinyl)-4-(6-methyltriazolo[4,5-b]pyridin-3-yl)-N-[(3R)-piperidin-3-yl]benzamide;N-(3-chloro-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
CID 117654980

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide (CID 157105424) is 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Cl)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(CC#N)c2)n1.N#CCn1cc(N)cn1.[C-]#[N+]c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3)[C@H]2C)nc1Cl.
What is the InChIKey of 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is AGFYPXYMQWUBAP-DANPCNAISA-N. The full InChI is InChI=1S/C26H29N9O2.C21H24ClN5O2.C21H22ClN5O.C5H6N4/c1-16-21(32-26(37)19-8-6-18(7-9-19)17-4-5-17)3-2-11-35(16)22-14-29-23(24(28)36)25(33-22)31-20-13-30-34(15-20)12-10-27;1-12-16(25-21(29)15-8-6-14(7-9-15)13-4-5-13)3-2-10-27(12)17-11-24-18(20(23)28)19(22)26-17;1-13-17(25-21(28)16-9-7-15(8-10-16)14-5-6-14)4-3-11-27(13)18-12-24-20(23-2)19(22)26-18;6-1-2-9-4-5(7)3-8-9/h6-9,13-17,21H,2-5,11-12H2,1H3,(H2,28,36)(H,31,33)(H,32,37);6-9,11-13,16H,2-5,10H2,1H3,(H2,23,28)(H,25,29);7-10,12-14,17H,3-6,11H2,1H3,(H,25,28);3-4H,2,7H2/t16-,21-;12-,16-;13-,17?;/m111./s1.
What are the key properties of 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide?
2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 1431.51 g/mol, XLogP of 9.93, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrazol-1-yl)acetonitrile;3-chloro-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;3-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 157105424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).