[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone

C22H21F6N7O2 — CID 176684342

About [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone

[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone (PubChem CID 176684342) has the molecular formula C22H21F6N7O2 and a molecular weight of 529.45 g/mol. Its IUPAC name is [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
• PubChem CID: 176684342
• Molecular Formula: C22H21F6N7O2
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.17
• IUPAC Name: [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone
• SMILES: Cc1c(-c2ccc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)[C@H]2CNc2cnc(C(F)(F)F)cn2)nn1C
• InChI: InChI=1S/C22H21F6N7O2/c1-11-18(14-5-4-13(23)6-29-14)19(33-34(11)3)20(36)35-10-21(24,25)37-12(2)15(35)7-31-17-9-30-16(8-32-17)22(26,27)28/h4-6,8-9,12,15H,7,10H2,1-3H3,(H,31,32)/t12-,15+/m0/s1
• InChIKey: VVSOPXULZAWTEX-SWLSCSKDSA-N
• XLogP: 3.67
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone?

The IUPAC name of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone (CID 176684342) is [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone.

What is the SMILES notation for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone?

The canonical SMILES for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone is Cc1c(-c2ccc(F)cn2)c(C(=O)N2CC(F)(F)O[C@@H](C)[C@H]2CNc2cnc(C(F)(F)F)cn2)nn1C.

What is the InChIKey of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone?

The InChIKey is VVSOPXULZAWTEX-SWLSCSKDSA-N. The full InChI is InChI=1S/C22H21F6N7O2/c1-11-18(14-5-4-13(23)6-29-14)19(33-34(11)3)20(36)35-10-21(24,25)37-12(2)15(35)7-31-17-9-30-16(8-32-17)22(26,27)28/h4-6,8-9,12,15H,7,10H2,1-3H3,(H,31,32)/t12-,15+/m0/s1.

What are the key properties of [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone?

[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone has a molecular weight of 529.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholin-4-yl]-[4-(5-fluoro-2-pyridinyl)-1,5-dimethylpyrazol-3-yl]methanone is sourced from PubChem (CID 176684342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).