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

C22H23F2N5O4S — CID 134455423

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

(1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455423) has the molecular formula C22H23F2N5O4S and a molecular weight of 491.52 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134455423
• Molecular Formula: C22H23F2N5O4S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.14
• IUPAC Name: (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)c2[nH]1
• InChI: InChI=1S/C22H23F2N5O4S/c1-11-25-19-15(9-18(28-20(19)26-11)29-21(30)13-10-22(13,23)24)27-14-6-5-12(16-4-3-7-33-16)8-17(14)34(2,31)32/h5-6,8-9,13,16H,3-4,7,10H2,1-2H3,(H3,25,26,27,28,29,30)/t13-,16-/m0/s1
• InChIKey: XVNZGJSVYMOTFX-BBRMVZONSA-N
• XLogP: 3.86
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455423) is (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc([C@@H]4CCCO4)cc3S(C)(=O)=O)c2[nH]1.

What is the InChIKey of (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The InChIKey is XVNZGJSVYMOTFX-BBRMVZONSA-N. The full InChI is InChI=1S/C22H23F2N5O4S/c1-11-25-19-15(9-18(28-20(19)26-11)29-21(30)13-10-22(13,23)24)27-14-6-5-12(16-4-3-7-33-16)8-17(14)34(2,31)32/h5-6,8-9,13,16H,3-4,7,10H2,1-2H3,(H3,25,26,27,28,29,30)/t13-,16-/m0/s1.

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

(1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).