[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C26H25FN4O — CID 56675580

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIInChI=1S/C26H25FN4O/c1-18-19(7-5-11-22(18)27)17-23-24(26(32)30-15-13-28-14-16-30)21-10-6-12-29-25(21)31(23)20-8-3-2-4-9-20/h2-12,28H,13-17H2,1H3
InChIKeyQNKUTFXXLHMLSS-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.11
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56675580) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56675580
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIInChI=1S/C26H25FN4O/c1-18-19(7-5-11-22(18)27)17-23-24(26(32)30-15-13-28-14-16-30)21-10-6-12-29-25(21)31(23)20-8-3-2-4-9-20/h2-12,28H,13-17H2,1H3
InChIKeyQNKUTFXXLHMLSS-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56675580) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is QNKUTFXXLHMLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-18-19(7-5-11-22(18)27)17-23-24(26(32)30-15-13-28-14-16-30)21-10-6-12-29-25(21)31(23)20-8-3-2-4-9-20/h2-12,28H,13-17H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 428.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).