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

C25H26F2N4O3 — CID 140871706

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C25H26F2N4O3/c1-34-22-10-15(25(33)31-8-2-3-9-31)6-7-17(22)29-18-11-16(12-21(32)14-4-5-14)28-19-13-20(24(26)27)30-23(18)19/h6-7,10-11,14,24H,2-5,8-9,12-13H2,1H3,(H,28,29)
InChIKeyJDTMAEIDLVFXFZ-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.49
Rot. Bonds8

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 140871706) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID140871706
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C25H26F2N4O3/c1-34-22-10-15(25(33)31-8-2-3-9-31)6-7-17(22)29-18-11-16(12-21(32)14-4-5-14)28-19-13-20(24(26)27)30-23(18)19/h6-7,10-11,14,24H,2-5,8-9,12-13H2,1H3,(H,28,29)
InChIKeyJDTMAEIDLVFXFZ-UHFFFAOYSA-N
XLogP4.49
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
CID 140871709
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
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
2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157465751

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 140871706) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COc1cc(C(=O)N2CCCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is JDTMAEIDLVFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-34-22-10-15(25(33)31-8-2-3-9-31)6-7-17(22)29-18-11-16(12-21(32)14-4-5-14)28-19-13-20(24(26)27)30-23(18)19/h6-7,10-11,14,24H,2-5,8-9,12-13H2,1H3,(H,28,29).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 468.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 140871706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).