(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C31H32F8N4O3S — CID 156892986

About (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 156892986) has the molecular formula C31H32F8N4O3S and a molecular weight of 692.67 g/mol. Its IUPAC name is (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 156892986
• Molecular Formula: C31H32F8N4O3S
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.21
• IUPAC Name: (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@H](OCc2ccccc2)CN1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C31H32F8N4O3S/c32-22-14-21(16-40-17-22)28(29(44)42-23-10-12-31(33,34)13-11-23)43(24-6-8-26(9-7-24)47(35,36,37,38)39)30(45)27-15-25(18-41-27)46-19-20-4-2-1-3-5-20/h1-9,14,16-17,23,25,27-28,41H,10-13,15,18-19H2,(H,42,44)/t25-,27+,28?/m0/s1
• InChIKey: KEKFQJFHMOLVNC-WRTWKEETSA-N
• XLogP: 7.59
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 156892986) is (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide is O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)[C@H]1C[C@H](OCc2ccccc2)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is KEKFQJFHMOLVNC-WRTWKEETSA-N. The full InChI is InChI=1S/C31H32F8N4O3S/c32-22-14-21(16-40-17-22)28(29(44)42-23-10-12-31(33,34)13-11-23)43(24-6-8-26(9-7-24)47(35,36,37,38)39)30(45)27-15-25(18-41-27)46-19-20-4-2-1-3-5-20/h1-9,14,16-17,23,25,27-28,41H,10-13,15,18-19H2,(H,42,44)/t25-,27+,28?/m0/s1.

What are the key properties of (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 692.67 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156892986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).