(5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H36Cl2FN7O2 — CID 175324920

About (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175324920) has the molecular formula C36H36Cl2FN7O2 and a molecular weight of 688.64 g/mol. Its IUPAC name is (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175324920
• Molecular Formula: C36H36Cl2FN7O2
• Molecular Weight: 688.64 g/mol
• Exact Mass: 687.23
• IUPAC Name: (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(Nc3nccc(CNCc4cccnc4)c3F)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2FN7O2/c1-48-34-27(22-42-23-28-12-14-31(47)44-28)11-13-30(45-34)35(16-5-10-29(36(35,37)38)25-8-3-2-4-9-25)46-33-32(39)26(15-18-43-33)21-41-20-24-7-6-17-40-19-24/h2-11,13,15-19,28,41-42H,12,14,20-23H2,1H3,(H,43,46)(H,44,47)/t28-,35?/m0/s1
• InChIKey: OQHPVDMNFLRCAS-GYKKGXIBSA-N
• XLogP: 5.81
• TPSA: 113.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175324920) is (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(Nc3nccc(CNCc4cccnc4)c3F)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is OQHPVDMNFLRCAS-GYKKGXIBSA-N. The full InChI is InChI=1S/C36H36Cl2FN7O2/c1-48-34-27(22-42-23-28-12-14-31(47)44-28)11-13-30(45-34)35(16-5-10-29(36(35,37)38)25-8-3-2-4-9-25)46-33-32(39)26(15-18-43-33)21-41-20-24-7-6-17-40-19-24/h2-11,13,15-19,28,41-42H,12,14,20-23H2,1H3,(H,43,46)(H,44,47)/t28-,35?/m0/s1.

What are the key properties of (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 688.64 g/mol, XLogP of 5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[6,6-dichloro-1-[[3-fluoro-4-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175324920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).