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

C24H23F2N5O2 — CID 153223038

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H23F2N5O2/c1-31-12-27-11-20(31)14-5-6-16(22(7-14)33-2)29-17-8-15(9-21(32)13-3-4-13)28-18-10-19(24(25)26)30-23(17)18/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,28,29)
InChIKeyWOBBMWIMYNYVSH-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.65
Rot. Bonds8

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 153223038) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID153223038
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H23F2N5O2/c1-31-12-27-11-20(31)14-5-6-16(22(7-14)33-2)29-17-8-15(9-21(32)13-3-4-13)28-18-10-19(24(25)26)30-23(17)18/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,28,29)
InChIKeyWOBBMWIMYNYVSH-UHFFFAOYSA-N
XLogP4.65
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 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) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COc1cc(-c2cncn2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is WOBBMWIMYNYVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-31-12-27-11-20(31)14-5-6-16(22(7-14)33-2)29-17-8-15(9-21(32)13-3-4-13)28-18-10-19(24(25)26)30-23(17)18/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,28,29).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 451.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 153223038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).