N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline

C27H33F3N6O — CID 167243794

About N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline

N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline (PubChem CID 167243794) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline.

Molecular Properties

• Compound Name: N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline
• PubChem CID: 167243794
• Molecular Formula: C27H33F3N6O
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.27
• IUPAC Name: N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline
• SMILES: Cc1cc(F)c(NCN2CC[C@@H](C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H33F3N6O/c1-18-10-23(28)25(31-17-35-5-4-21(16-35)27(2,29)30)13-22(18)19-11-24(20-14-32-34(3)15-20)33-26(12-19)36-6-8-37-9-7-36/h10-15,21,31H,4-9,16-17H2,1-3H3/t21-/m1/s1
• InChIKey: KCOWUSNRFLYBJI-OAQYLSRUSA-N
• XLogP: 4.78
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline (CID 167243794) is N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline.

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

The canonical SMILES for N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline is Cc1cc(F)c(NCN2CC[C@@H](C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.

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

The InChIKey is KCOWUSNRFLYBJI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33F3N6O/c1-18-10-23(28)25(31-17-35-5-4-21(16-35)27(2,29)30)13-22(18)19-11-24(20-14-32-34(3)15-20)33-26(12-19)36-6-8-37-9-7-36/h10-15,21,31H,4-9,16-17H2,1-3H3/t21-/m1/s1.

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

N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline has a molecular weight of 514.60 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]methyl]-2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline is sourced from PubChem (CID 167243794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).