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

C23H23F4N5O4S — CID 134456108

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134456108) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134456108
• Molecular Formula: C23H23F4N5O4S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CS(=O)(=O)c1cc([C@H]2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C23H23F4N5O4S/c1-37(34,35)16-7-11(12-3-2-6-36-10-12)4-5-14(16)28-15-8-17(30-22(33)13-9-23(13,26)27)29-20-18(15)31-21(32-20)19(24)25/h4-5,7-8,12-13,19H,2-3,6,9-10H2,1H3,(H3,28,29,30,31,32,33)/t12-,13?/m0/s1
• InChIKey: LJTSBOPCTMAXNY-UEWDXFNNSA-N
• XLogP: 4.53
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134456108) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

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

The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CS(=O)(=O)c1cc([C@H]2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2nc(C(F)F)[nH]c12.

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

The InChIKey is LJTSBOPCTMAXNY-UEWDXFNNSA-N. The full InChI is InChI=1S/C23H23F4N5O4S/c1-37(34,35)16-7-11(12-3-2-6-36-10-12)4-5-14(16)28-15-8-17(30-22(33)13-9-23(13,26)27)29-20-18(15)31-21(32-20)19(24)25/h4-5,7-8,12-13,19H,2-3,6,9-10H2,1H3,(H3,28,29,30,31,32,33)/t12-,13?/m0/s1.

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3R)-oxan-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134456108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).