(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H30F4N6O2 — CID 162764804

About (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764804) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162764804
• Molecular Formula: C27H30F4N6O2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H30F4N6O2/c1-17-9-22(28)24(34-26(38)37-4-3-18(15-37)13-27(29,30)31)12-21(17)19-10-23(20-14-32-35(2)16-20)33-25(11-19)36-5-7-39-8-6-36/h9-12,14,16,18H,3-8,13,15H2,1-2H3,(H,34,38)/t18-/m0/s1
• InChIKey: NUUFJKICXAGCSC-SFHVURJKSA-N
• XLogP: 5.24
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764804) is (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is NUUFJKICXAGCSC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-17-9-22(28)24(34-26(38)37-4-3-18(15-37)13-27(29,30)31)12-21(17)19-10-23(20-14-32-35(2)16-20)33-25(11-19)36-5-7-39-8-6-36/h9-12,14,16,18H,3-8,13,15H2,1-2H3,(H,34,38)/t18-/m0/s1.

What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).