2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone

C24H24F2N4O3 — CID 140871709

IUPAC2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H24F2N4O3/c1-33-21-9-14(24(32)30-7-2-8-30)5-6-16(21)28-17-10-15(11-20(31)13-3-4-13)27-18-12-19(23(25)26)29-22(17)18/h5-6,9-10,13,23H,2-4,7-8,11-12H2,1H3,(H,27,28)
InChIKeyFVABKTKRPXWDKH-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.09
Rot. Bonds8

About 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone

2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (PubChem CID 140871709) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
PubChem CID140871709
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H24F2N4O3/c1-33-21-9-14(24(32)30-7-2-8-30)5-6-16(21)28-17-10-15(11-20(31)13-3-4-13)27-18-12-19(23(25)26)29-22(17)18/h5-6,9-10,13,23H,2-4,7-8,11-12H2,1H3,(H,27,28)
InChIKeyFVABKTKRPXWDKH-UHFFFAOYSA-N
XLogP4.09
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871706
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 153223038
1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 153056630
N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134512892
N-[7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455289
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 158577984
2-cyclopentyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42842307
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
4,4,4-trifluoro-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 71926356

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (CID 140871709) is 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is COc1cc(C(=O)N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The InChIKey is FVABKTKRPXWDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-33-21-9-14(24(32)30-7-2-8-30)5-6-16(21)28-17-10-15(11-20(31)13-3-4-13)27-18-12-19(23(25)26)29-22(17)18/h5-6,9-10,13,23H,2-4,7-8,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone has a molecular weight of 454.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is sourced from PubChem (CID 140871709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).