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

C25H28F8N4O2S — CID 156894417

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

(2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156894417) has the molecular formula C25H28F8N4O2S and a molecular weight of 600.58 g/mol. Its IUPAC name is (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894417
• Molecular Formula: C25H28F8N4O2S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.18
• IUPAC Name: (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(CC(c1cncc(F)c1)N(C(=O)[C@H]1CCCN1)c1ccc(S(F)(F)(F)(F)F)cc1)NC1CCC(F)(F)CC1
• InChI: InChI=1S/C25H28F8N4O2S/c26-17-12-16(14-34-15-17)22(13-23(38)36-18-7-9-25(27,28)10-8-18)37(24(39)21-2-1-11-35-21)19-3-5-20(6-4-19)40(29,30,31,32)33/h3-6,12,14-15,18,21-22,35H,1-2,7-11,13H2,(H,36,38)/t21-,22?/m1/s1
• InChIKey: XCMGQRMBIZAURI-ZMFCMNQTSA-N
• XLogP: 6.79
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156894417) is (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is O=C(CC(c1cncc(F)c1)N(C(=O)[C@H]1CCCN1)c1ccc(S(F)(F)(F)(F)F)cc1)NC1CCC(F)(F)CC1.

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

The InChIKey is XCMGQRMBIZAURI-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H28F8N4O2S/c26-17-12-16(14-34-15-17)22(13-23(38)36-18-7-9-25(27,28)10-8-18)37(24(39)21-2-1-11-35-21)19-3-5-20(6-4-19)40(29,30,31,32)33/h3-6,12,14-15,18,21-22,35H,1-2,7-11,13H2,(H,36,38)/t21-,22?/m1/s1.

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

(2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 600.58 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).