1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C23H23F2N3O3S — CID 157374909

IUPAC1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C23H23F2N3O3S/c1-32(30,31)21-8-14(12-2-3-12)6-7-16(21)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,26,27)
InChIKeyBKFCVSOIRBZVPL-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.52
Rot. Bonds8

About 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 157374909) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID157374909
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C23H23F2N3O3S/c1-32(30,31)21-8-14(12-2-3-12)6-7-16(21)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,26,27)
InChIKeyBKFCVSOIRBZVPL-UHFFFAOYSA-N
XLogP4.52
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871703
2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
CID 140871715
N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
CID 140871752
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871768
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone
CID 146817486
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[4-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146840151
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1R)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146868269
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[(1S)-1-methoxyethyl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146868270
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146868271
1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146882853
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146925826
1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147100798

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 157374909) is 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is BKFCVSOIRBZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-32(30,31)21-8-14(12-2-3-12)6-7-16(21)27-17-9-15(10-20(29)13-4-5-13)26-18-11-19(23(24)25)28-22(17)18/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,26,27).
What are the key properties of 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 459.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-(4-cyclopropyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 157374909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).