2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone

C29H31F3N6O4S — CID 159196118

IUPAC2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone
SMILESCc1cn(C)nc1-c1ccc(Nc2cc(CC(=O)C3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C29H31F3N6O4S/c1-15-14-37(2)36-25(15)16-7-8-20(23(10-16)43(3,40)41)34-21-11-17(12-22(39)18-13-19(18)30)33-28-26(21)35-29(27(31)32)38(28)24-6-4-5-9-42-24/h7-8,10-11,14,18-19,24,27H,4-6,9,12-13H2,1-3H3,(H,33,34)/t18?,19-,24?/m0/s1
InChIKeyLNEADLIIDIFGPR-SZTYLXMGSA-N
MW616.67 g/mol
LogP5.39
Rot. Bonds9

About 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone

2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone (PubChem CID 159196118) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone
PubChem CID159196118
Molecular FormulaC29H31F3N6O4S
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Name2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone
SMILESCc1cn(C)nc1-c1ccc(Nc2cc(CC(=O)C3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C29H31F3N6O4S/c1-15-14-37(2)36-25(15)16-7-8-20(23(10-16)43(3,40)41)34-21-11-17(12-22(39)18-13-19(18)30)33-28-26(21)35-29(27(31)32)38(28)24-6-4-5-9-42-24/h7-8,10-11,14,18-19,24,27H,4-6,9,12-13H2,1-3H3,(H,33,34)/t18?,19-,24?/m0/s1
InChIKeyLNEADLIIDIFGPR-SZTYLXMGSA-N
XLogP5.39
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone?
The IUPAC name of 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone (CID 159196118) is 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone.
What is the SMILES notation for 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone?
The canonical SMILES for 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone is Cc1cn(C)nc1-c1ccc(Nc2cc(CC(=O)C3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone?
The InChIKey is LNEADLIIDIFGPR-SZTYLXMGSA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-15-14-37(2)36-25(15)16-7-8-20(23(10-16)43(3,40)41)34-21-11-17(12-22(39)18-13-19(18)30)33-28-26(21)35-29(27(31)32)38(28)24-6-4-5-9-42-24/h7-8,10-11,14,18-19,24,27H,4-6,9,12-13H2,1-3H3,(H,33,34)/t18?,19-,24?/m0/s1.
What are the key properties of 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone?
2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone has a molecular weight of 616.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(2S)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 159196118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).