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

C23H25F2N5O4S — CID 134455476

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

(1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455476) has the molecular formula C23H25F2N5O4S and a molecular weight of 505.55 g/mol. Its IUPAC name is (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134455476
• Molecular Formula: C23H25F2N5O4S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.16
• IUPAC Name: (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-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]4CCCCO4)cc3S(C)(=O)=O)c2[nH]1
• InChI: InChI=1S/C23H25F2N5O4S/c1-12-26-20-16(10-19(29-21(20)27-12)30-22(31)14-11-23(14,24)25)28-15-7-6-13(9-18(15)35(2,32)33)17-5-3-4-8-34-17/h6-7,9-10,14,17H,3-5,8,11H2,1-2H3,(H3,26,27,28,29,30,31)/t14-,17+/m1/s1
• InChIKey: VULAAJGNUOJWSS-PBHICJAKSA-N
• XLogP: 4.25
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455476) is (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-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]4CCCCO4)cc3S(C)(=O)=O)c2[nH]1.

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

The InChIKey is VULAAJGNUOJWSS-PBHICJAKSA-N. The full InChI is InChI=1S/C23H25F2N5O4S/c1-12-26-20-16(10-19(29-21(20)27-12)30-22(31)14-11-23(14,24)25)28-15-7-6-13(9-18(15)35(2,32)33)17-5-3-4-8-34-17/h6-7,9-10,14,17H,3-5,8,11H2,1-2H3,(H3,26,27,28,29,30,31)/t14-,17+/m1/s1.

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

(1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).