(3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C54H64F10N10O6 — CID 157187173

About (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 157187173) has the molecular formula C54H64F10N10O6 and a molecular weight of 1139.15 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 157187173
• Molecular Formula: C54H64F10N10O6
• Molecular Weight: 1139.15 g/mol
• Exact Mass: 1138.49
• IUPAC Name: (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@@H](O)C(F)(F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](O)C(F)(F)C2)c1
• InChI: InChI=1S/2C27H32F5N5O3/c2*1-17-2-3-20(33-25(39)36-5-4-18(14-36)13-27(30,31)32)12-21(17)19-10-23(35-6-8-40-9-7-35)34-24(11-19)37-15-22(38)26(28,29)16-37/h2*2-3,10-12,18,22,38H,4-9,13-16H2,1H3,(H,33,39)/t18-,22+;18-,22-/m00/s1
• InChIKey: APGIYQPDELDCSV-QMDVQCMRSA-N
• XLogP: 9.03
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.15
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 157187173) is (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@@H](O)C(F)(F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](O)C(F)(F)C2)c1.

What is the InChIKey of (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is APGIYQPDELDCSV-QMDVQCMRSA-N. The full InChI is InChI=1S/2C27H32F5N5O3/c2*1-17-2-3-20(33-25(39)36-5-4-18(14-36)13-27(30,31)32)12-21(17)19-10-23(35-6-8-40-9-7-35)34-24(11-19)37-15-22(38)26(28,29)16-37/h2*2-3,10-12,18,22,38H,4-9,13-16H2,1H3,(H,33,39)/t18-,22+;18-,22-/m00/s1.

What are the key properties of (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1139.15 g/mol, XLogP of 9.03, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 157187173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).