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

C27H31F3N6O2 — CID 162764938

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

3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 162764938) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 162764938
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CCC(C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H31F3N6O2/c1-17-10-22(28)24(33-26(37)36-5-4-20(16-36)27(2,29)30)13-21(17)18-11-23(19-14-31-34(3)15-19)32-25(12-18)35-6-8-38-9-7-35/h10-15,20H,4-9,16H2,1-3H3,(H,33,37)
• InChIKey: KCSFNJFVHZFWBJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (CID 162764938) is 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CCC(C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.

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

The InChIKey is KCSFNJFVHZFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-17-10-22(28)24(33-26(37)36-5-4-20(16-36)27(2,29)30)13-21(17)18-11-23(19-14-31-34(3)15-19)32-25(12-18)35-6-8-38-9-7-35/h10-15,20H,4-9,16H2,1-3H3,(H,33,37).

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

3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).