N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C27H28F2N6O4S2 — CID 134456671

About N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456671) has the molecular formula C27H28F2N6O4S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456671
• Molecular Formula: C27H28F2N6O4S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.16
• IUPAC Name: N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1csc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
• InChI: InChI=1S/C27H28F2N6O4S2/c1-14-13-40-27(30-14)16-8-9-17(19(11-16)41(2,37)38)31-18-12-20(33-26(36)15-6-7-15)32-24-22(18)34-25(23(28)29)35(24)21-5-3-4-10-39-21/h8-9,11-13,15,21,23H,3-7,10H2,1-2H3,(H2,31,32,33,36)
• InChIKey: RXKIJMZWMICOOG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456671) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1csc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1.

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

The InChIKey is RXKIJMZWMICOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4S2/c1-14-13-40-27(30-14)16-8-9-17(19(11-16)41(2,37)38)31-18-12-20(33-26(36)15-6-7-15)32-24-22(18)34-25(23(28)29)35(24)21-5-3-4-10-39-21/h8-9,11-13,15,21,23H,3-7,10H2,1-2H3,(H2,31,32,33,36).

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 602.69 g/mol, XLogP of 6.00, 8 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-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).