6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide

C31H26Cl2F3N5O3 — CID 122634510

About 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide

6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide (PubChem CID 122634510) has the molecular formula C31H26Cl2F3N5O3 and a molecular weight of 644.48 g/mol. Its IUPAC name is 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide
• PubChem CID: 122634510
• Molecular Formula: C31H26Cl2F3N5O3
• Molecular Weight: 644.48 g/mol
• Exact Mass: 643.14
• IUPAC Name: 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide
• SMILES: O=C(Nc1cnc(O[C@H]2CCN(Cl)C2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCN(Cl)C2)c(-c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C31H26Cl2F3N5O3/c32-40-9-7-23(16-40)43-30-25(19-3-6-27(35)28(36)12-19)11-20(14-37-30)29(42)39-22-13-26(18-1-4-21(34)5-2-18)31(38-15-22)44-24-8-10-41(33)17-24/h1-6,11-15,23-24H,7-10,16-17H2,(H,39,42)/t23-,24-/m0/s1
• InChIKey: XMRLCMSFYQDNHW-ZEQRLZLVSA-N
• XLogP: 6.69
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.48
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide (CID 122634510) is 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide is O=C(Nc1cnc(O[C@H]2CCN(Cl)C2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCN(Cl)C2)c(-c2ccc(F)c(F)c2)c1.

What is the InChIKey of 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide?

The InChIKey is XMRLCMSFYQDNHW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H26Cl2F3N5O3/c32-40-9-7-23(16-40)43-30-25(19-3-6-27(35)28(36)12-19)11-20(14-37-30)29(42)39-22-13-26(18-1-4-21(34)5-2-18)31(38-15-22)44-24-8-10-41(33)17-24/h1-6,11-15,23-24H,7-10,16-17H2,(H,39,42)/t23-,24-/m0/s1.

What are the key properties of 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide?

6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide has a molecular weight of 644.48 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-1-chloropyrrolidin-3-yl]oxy-N-[6-[(3S)-1-chloropyrrolidin-3-yl]oxy-5-(4-fluorophenyl)-3-pyridinyl]-5-(3,4-difluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 122634510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).