1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C29H34F2N4O5S — CID 161397968

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(C2CCCCO2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C29H34F2N4O5S/c1-41(37,38)24-14-18(23-6-2-4-12-39-23)10-11-20(24)33-21-15-19(16-22(36)17-8-9-17)32-28-26(21)34-29(27(30)31)35(28)25-7-3-5-13-40-25/h10-11,14-15,17,23,25,27H,2-9,12-13,16H2,1H3,(H,32,33)
InChIKeyINVBRJTUSPXNFP-UHFFFAOYSA-N
MW588.68 g/mol
LogP5.98
Rot. Bonds9

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 161397968) has the molecular formula C29H34F2N4O5S and a molecular weight of 588.68 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID161397968
Molecular FormulaC29H34F2N4O5S
Molecular Weight588.68 g/mol
Exact Mass588.22
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(C2CCCCO2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C29H34F2N4O5S/c1-41(37,38)24-14-18(23-6-2-4-12-39-23)10-11-20(24)33-21-15-19(16-22(36)17-8-9-17)32-28-26(21)34-29(27(30)31)35(28)25-7-3-5-13-40-25/h10-11,14-15,17,23,25,27H,2-9,12-13,16H2,1H3,(H,32,33)
InChIKeyINVBRJTUSPXNFP-UHFFFAOYSA-N
XLogP5.98
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 161397968) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is CS(=O)(=O)c1cc(C2CCCCO2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is INVBRJTUSPXNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O5S/c1-41(37,38)24-14-18(23-6-2-4-12-39-23)10-11-20(24)33-21-15-19(16-22(36)17-8-9-17)32-28-26(21)34-29(27(30)31)35(28)25-7-3-5-13-40-25/h10-11,14-15,17,23,25,27H,2-9,12-13,16H2,1H3,(H,32,33).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 588.68 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 161397968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).