1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C25H27N5O2 — CID 159046594

IUPAC1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nn(C)cc2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C)C2
InChIInChI=1S/C25H27N5O2/c1-14-13-30(3)29-24(14)17-7-8-19(23(10-17)32-4)28-21-11-18(12-22(31)16-5-6-16)27-20-9-15(2)26-25(20)21/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,27,28)
InChIKeyJWSRSNLCKBWFLC-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.71
Rot. Bonds7

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

1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 159046594) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID159046594
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCOc1cc(-c2nn(C)cc2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C)C2
InChIInChI=1S/C25H27N5O2/c1-14-13-30(3)29-24(14)17-7-8-19(23(10-17)32-4)28-21-11-18(12-22(31)16-5-6-16)27-20-9-15(2)26-25(20)21/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,27,28)
InChIKeyJWSRSNLCKBWFLC-UHFFFAOYSA-N
XLogP4.71
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 159046594) is 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COc1cc(-c2nn(C)cc2C)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C)C2.
What is the InChIKey of 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is JWSRSNLCKBWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-14-13-30(3)29-24(14)17-7-8-19(23(10-17)32-4)28-21-11-18(12-22(31)16-5-6-16)27-20-9-15(2)26-25(20)21/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,27,28).
What are the key properties of 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 429.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159046594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).