cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C46H42ClN13O3 — CID 142447382

About cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 142447382) has the molecular formula C46H42ClN13O3 and a molecular weight of 860.38 g/mol. Its IUPAC name is cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
• PubChem CID: 142447382
• Molecular Formula: C46H42ClN13O3
• Molecular Weight: 860.38 g/mol
• Exact Mass: 859.32
• IUPAC Name: cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1C1CC1Nc1nc(-c2cnccc2CCO)c(Cl)c2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc12
• InChI: InChI=1S/C46H42ClN13O3/c1-22-4-8-50-17-32(22)41-39(28-14-37(52-19-34(28)43(49)58-41)56-45(62)27-11-24(27)3-7-48)31-13-36(31)55-44-35-20-53-38(57-46(63)30-12-26(30)25-16-54-60(2)21-25)15-29(35)40(47)42(59-44)33-18-51-9-5-23(33)6-10-61/h4-5,8-9,14-21,24,26-27,30-31,36,61H,3,6,10-13H2,1-2H3,(H2,49,58)(H,55,59)(H,52,56,62)(H,53,57,63)/t24-,26+,27-,30-,31?,36?/m0/s1
• InChIKey: KIABBCWAWXNDRW-UHIRBDAISA-N
• XLogP: 6.71
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.38
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 142447382) is cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1C1CC1Nc1nc(-c2cnccc2CCO)c(Cl)c2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc12.

What is the InChIKey of cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?

The InChIKey is KIABBCWAWXNDRW-UHIRBDAISA-N. The full InChI is InChI=1S/C46H42ClN13O3/c1-22-4-8-50-17-32(22)41-39(28-14-37(52-19-34(28)43(49)58-41)56-45(62)27-11-24(27)3-7-48)31-13-36(31)55-44-35-20-53-38(57-46(63)30-12-26(30)25-16-54-60(2)21-25)15-29(35)40(47)42(59-44)33-18-51-9-5-23(33)6-10-61/h4-5,8-9,14-21,24,26-27,30-31,36,61H,3,6,10-13H2,1-2H3,(H2,49,58)(H,55,59)(H,52,56,62)(H,53,57,63)/t24-,26+,27-,30-,31?,36?/m0/s1.

What are the key properties of cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?

cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 860.38 g/mol, XLogP of 6.71, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[8-amino-5-[2-[[4-chloro-3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]cyclopropyl]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142447382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).