N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide

C24H26F3N5O2S — CID 142334061

About N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide

N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide (PubChem CID 142334061) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide
• PubChem CID: 142334061
• Molecular Formula: C24H26F3N5O2S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide
• SMILES: CSc1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(C)F)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C24H26F3N5O2S/c1-24(27)10-14(24)23(33)30-18-9-16(19-21(29-18)32-22(31-19)20(25)26)28-15-6-5-12(8-17(15)35-2)13-4-3-7-34-11-13/h5-6,8-9,13-14,20H,3-4,7,10-11H2,1-2H3,(H3,28,29,30,31,32,33)
• InChIKey: VVCSVAUTWDKLMQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide (CID 142334061) is N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide is CSc1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(C)F)nc2nc(C(F)F)[nH]c12.

What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide?

The InChIKey is VVCSVAUTWDKLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-24(27)10-14(24)23(33)30-18-9-16(19-21(29-18)32-22(31-19)20(25)26)28-15-6-5-12(8-17(15)35-2)13-4-3-7-34-11-13/h5-6,8-9,13-14,20H,3-4,7,10-11H2,1-2H3,(H3,28,29,30,31,32,33).

What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide?

N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 142334061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).