cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile

C35H36Cl2N8O3 — CID 139430345

About cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile

cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile (PubChem CID 139430345) has the molecular formula C35H36Cl2N8O3 and a molecular weight of 687.63 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile
• PubChem CID: 139430345
• Molecular Formula: C35H36Cl2N8O3
• Molecular Weight: 687.63 g/mol
• Exact Mass: 686.23
• IUPAC Name: cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CC[C@@H](C#N)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H36Cl2N8O3/c1-47-34-29(16-39-15-22-11-12-31(46)43-22)41-17-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-18-42-30(35(45-28)48-2)19-40-21-10-9-20(13-21)14-38/h3-8,17-18,20-22,39-40H,9-13,15-16,19H2,1-2H3,(H,43,46)/t20-,21+,22+/m1/s1
• InChIKey: OGWQZULGODPZFO-FSSWDIPSSA-N
• XLogP: 5.74
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile?

The IUPAC name of cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile (CID 139430345) is cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile.

What is the SMILES notation for cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile?

The canonical SMILES for cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@H]5CC[C@@H](C#N)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile?

The InChIKey is OGWQZULGODPZFO-FSSWDIPSSA-N. The full InChI is InChI=1S/C35H36Cl2N8O3/c1-47-34-29(16-39-15-22-11-12-31(46)43-22)41-17-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-18-42-30(35(45-28)48-2)19-40-21-10-9-20(13-21)14-38/h3-8,17-18,20-22,39-40H,9-13,15-16,19H2,1-2H3,(H,43,46)/t20-,21+,22+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile?

cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile has a molecular weight of 687.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 139430345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).