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

C22H21F4N5O4S — CID 134455511

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

(1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455511) has the molecular formula C22H21F4N5O4S and a molecular weight of 527.50 g/mol. Its IUPAC name is (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-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-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134455511
• Molecular Formula: C22H21F4N5O4S
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.13
• IUPAC Name: (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(NC(=O)[C@@H]2CC2(F)F)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C22H21F4N5O4S/c1-36(33,34)15-7-10(14-3-2-6-35-14)4-5-12(15)27-13-8-16(29-21(32)11-9-22(11,25)26)28-19-17(13)30-20(31-19)18(23)24/h4-5,7-8,11,14,18H,2-3,6,9H2,1H3,(H3,27,28,29,30,31,32)/t11-,14-/m0/s1
• InChIKey: HVLNRFILRAWHGR-FZMZJTMJSA-N
• XLogP: 4.49
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.49
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-[(2S)-oxolan-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-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455511) is (1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-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-[(2S)-oxolan-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-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CS(=O)(=O)c1cc([C@@H]2CCCO2)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-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is HVLNRFILRAWHGR-FZMZJTMJSA-N. The full InChI is InChI=1S/C22H21F4N5O4S/c1-36(33,34)15-7-10(14-3-2-6-35-14)4-5-12(15)27-13-8-16(29-21(32)11-9-22(11,25)26)28-19-17(13)30-20(31-19)18(23)24/h4-5,7-8,11,14,18H,2-3,6,9H2,1H3,(H3,27,28,29,30,31,32)/t11-,14-/m0/s1.

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

(1S)-N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 4.49, 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-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).