(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H36F3N5O2 — CID 159144908

About (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 159144908) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 159144908
• Molecular Formula: C28H36F3N5O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.28
• IUPAC Name: (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2CC[C@H](C)C2)c1
• InChI: InChI=1S/C28H36F3N5O2/c1-19-5-7-35(17-19)26-14-22(13-25(33-26)34-9-11-38-12-10-34)24-15-23(4-3-20(24)2)32-27(37)36-8-6-21(18-36)16-28(29,30)31/h3-4,13-15,19,21H,5-12,16-18H2,1-2H3,(H,32,37)/t19-,21-/m0/s1
• InChIKey: QQEPNEXGJJOARB-FPOVZHCZSA-N
• XLogP: 5.55
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 159144908) is (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

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

What is the InChIKey of (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is QQEPNEXGJJOARB-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-19-5-7-35(17-19)26-14-22(13-25(33-26)34-9-11-38-12-10-34)24-15-23(4-3-20(24)2)32-27(37)36-8-6-21(18-36)16-28(29,30)31/h3-4,13-15,19,21H,5-12,16-18H2,1-2H3,(H,32,37)/t19-,21-/m0/s1.

What are the key properties of (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 159144908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).