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

C23H23F4N5O4S — CID 134455345

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

(1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455345) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134455345
• Molecular Formula: C23H23F4N5O4S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.14
• IUPAC Name: (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CS(=O)(=O)c1cc([C@H]2CCCCO2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C23H23F4N5O4S/c1-37(34,35)16-8-11(15-4-2-3-7-36-15)5-6-13(16)28-14-9-17(30-22(33)12-10-23(12,26)27)29-20-18(14)31-21(32-20)19(24)25/h5-6,8-9,12,15,19H,2-4,7,10H2,1H3,(H3,28,29,30,31,32,33)/t12-,15+/m0/s1
• InChIKey: FRBKDAKKTMBTDD-SWLSCSKDSA-N
• XLogP: 4.88
• 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	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455345) is (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

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

The canonical SMILES for (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CS(=O)(=O)c1cc([C@H]2CCCCO2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12.

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

The InChIKey is FRBKDAKKTMBTDD-SWLSCSKDSA-N. The full InChI is InChI=1S/C23H23F4N5O4S/c1-37(34,35)16-8-11(15-4-2-3-7-36-15)5-6-13(16)28-14-9-17(30-22(33)12-10-23(12,26)27)29-20-18(14)31-21(32-20)19(24)25/h5-6,8-9,12,15,19H,2-4,7,10H2,1H3,(H3,28,29,30,31,32,33)/t12-,15+/m0/s1.

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

(1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-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 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).