N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide

C28H30F6N4O3 — CID 166040619

About N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide

N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040619) has the molecular formula C28H30F6N4O3 and a molecular weight of 584.56 g/mol. Its IUPAC name is N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040619
• Molecular Formula: C28H30F6N4O3
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)C1CC(O)CN1)c1ccc(C2(C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C28H30F6N4O3/c29-18-11-16(13-35-14-18)23(24(40)37-19-5-7-27(30,31)8-6-19)38(25(41)22-12-21(39)15-36-22)20-3-1-17(2-4-20)26(9-10-26)28(32,33)34/h1-4,11,13-14,19,21-23,36,39H,5-10,12,15H2,(H,37,40)
• InChIKey: HCPMVOQEHPKARD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide (CID 166040619) is N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide is O=C(NC1CCC(F)(F)CC1)C(c1cncc(F)c1)N(C(=O)C1CC(O)CN1)c1ccc(C2(C(F)(F)F)CC2)cc1.

What is the InChIKey of N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HCPMVOQEHPKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N4O3/c29-18-11-16(13-35-14-18)23(24(40)37-19-5-7-27(30,31)8-6-19)38(25(41)22-12-21(39)15-36-22)20-3-1-17(2-4-20)26(9-10-26)28(32,33)34/h1-4,11,13-14,19,21-23,36,39H,5-10,12,15H2,(H,37,40).

What are the key properties of N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).