2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile

C35H36Cl2FN9O3 — CID 157143038

About 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 157143038) has the molecular formula C35H36Cl2FN9O3 and a molecular weight of 720.64 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 157143038
• Molecular Formula: C35H36Cl2FN9O3
• Molecular Weight: 720.64 g/mol
• Exact Mass: 719.23
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: COC/C=C/C(=O)N1CC[C@H](n2nnc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)c(Cl)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C35H36Cl2FN9O3/c1-19-25(36)16-27-24(17-40-42-27)29(19)30-26(37)15-23-32(31(30)38)41-35(50-18-22-6-4-11-45(22)2)33-34(23)47(44-43-33)21-9-12-46(20(14-21)8-10-39)28(48)7-5-13-49-3/h5,7,15-17,20-22H,4,6,8-9,11-14,18H2,1-3H3,(H,40,42)/b7-5+/t20-,21+,22+/m1/s1
• InChIKey: AKJYTAHTETZTTB-PFYWPCCESA-N
• XLogP: 6.40
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (CID 157143038) is 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is COC/C=C/C(=O)N1CC[C@H](n2nnc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)c(Cl)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?

The InChIKey is AKJYTAHTETZTTB-PFYWPCCESA-N. The full InChI is InChI=1S/C35H36Cl2FN9O3/c1-19-25(36)16-27-24(17-40-42-27)29(19)30-26(37)15-23-32(31(30)38)41-35(50-18-22-6-4-11-45(22)2)33-34(23)47(44-43-33)21-9-12-46(20(14-21)8-10-39)28(48)7-5-13-49-3/h5,7,15-17,20-22H,4,6,8-9,11-14,18H2,1-3H3,(H,40,42)/b7-5+/t20-,21+,22+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 720.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-indazol-4-yl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 157143038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).