N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C28H30F4N8O4S — CID 134512714

About N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134512714) has the molecular formula C28H30F4N8O4S and a molecular weight of 650.66 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134512714
• Molecular Formula: C28H30F4N8O4S
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C28H30F4N8O4S/c1-38-14-16(13-33-38)15-7-8-18(20(10-15)39(2)45(3,42)43)34-19-11-21(36-27(41)17-12-28(17,31)32)35-25-23(19)37-26(24(29)30)40(25)22-6-4-5-9-44-22/h7-8,10-11,13-14,17,22,24H,4-6,9,12H2,1-3H3,(H2,34,35,36,41)
• InChIKey: WFVYXJGCWUYNAX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134512714) is N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1)S(C)(=O)=O.

What is the InChIKey of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is WFVYXJGCWUYNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O4S/c1-38-14-16(13-33-38)15-7-8-18(20(10-15)39(2)45(3,42)43)34-19-11-21(36-27(41)17-12-28(17,31)32)35-25-23(19)37-26(24(29)30)40(25)22-6-4-5-9-44-22/h7-8,10-11,13-14,17,22,24H,4-6,9,12H2,1-3H3,(H2,34,35,36,41).

What are the key properties of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 650.66 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134512714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).