2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C28H32F2N8O4S — CID 134455965

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

2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455965) has the molecular formula C28H32F2N8O4S and a molecular weight of 614.68 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134455965
• Molecular Formula: C28H32F2N8O4S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc2c(Nc3ccc(-c4cncn4C)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1
• InChI: InChI=1S/C28H32F2N8O4S/c1-16-32-25-20(33-19-9-8-17(22-14-31-15-36(22)2)11-21(19)37(3)43(4,40)41)12-23(35-27(39)18-13-28(18,29)30)34-26(25)38(16)24-7-5-6-10-42-24/h8-9,11-12,14-15,18,24H,5-7,10,13H2,1-4H3,(H2,33,34,35,39)
• InChIKey: YZUQSDVQYSYOSK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455965) is 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2c(Nc3ccc(-c4cncn4C)cc3N(C)S(C)(=O)=O)cc(NC(=O)C3CC3(F)F)nc2n1C1CCCCO1.

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

The InChIKey is YZUQSDVQYSYOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O4S/c1-16-32-25-20(33-19-9-8-17(22-14-31-15-36(22)2)11-21(19)37(3)43(4,40)41)12-23(35-27(39)18-13-28(18,29)30)34-26(25)38(16)24-7-5-6-10-42-24/h8-9,11-12,14-15,18,24H,5-7,10,13H2,1-4H3,(H2,33,34,35,39).

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

2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).