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

C27H28F2N6O3S — CID 134456040

About N-[2-(difluoromethyl)-7-[2-methoxy-3-(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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456040) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methoxy-3-(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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456040
• Molecular Formula: C27H28F2N6O3S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)cs1
• InChI: InChI=1S/C27H28F2N6O3S/c1-14-13-39-27(30-14)16-6-5-7-17(22(16)37-2)31-18-12-19(33-26(36)15-9-10-15)32-24-21(18)34-25(23(28)29)35(24)20-8-3-4-11-38-20/h5-7,12-13,15,20,23H,3-4,8-11H2,1-2H3,(H2,31,32,33,36)
• InChIKey: IJMPLOVQNFQFJY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methoxy-3-(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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456040) is N-[2-(difluoromethyl)-7-[2-methoxy-3-(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-methoxy-3-(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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nc(C)cs1.

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

The InChIKey is IJMPLOVQNFQFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-14-13-39-27(30-14)16-6-5-7-17(22(16)37-2)31-18-12-19(33-26(36)15-9-10-15)32-24-21(18)34-25(23(28)29)35(24)20-8-3-4-11-38-20/h5-7,12-13,15,20,23H,3-4,8-11H2,1-2H3,(H2,31,32,33,36).

What are the key properties of N-[2-(difluoromethyl)-7-[2-methoxy-3-(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-methoxy-3-(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 554.62 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[2-methoxy-3-(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 134456040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).