[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C26H25FN4O2 — CID 53387672

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIInChI=1S/C26H25FN4O2/c1-17-18(6-5-9-22(17)27)14-23-24(26(33)30-12-10-28-11-13-30)21-15-20(32)16-29-25(21)31(23)19-7-3-2-4-8-19/h2-9,15-16,28,32H,10-14H2,1H3
InChIKeyLVKQNSIMDFNLNA-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.81
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 53387672) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID53387672
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
InChIInChI=1S/C26H25FN4O2/c1-17-18(6-5-9-22(17)27)14-23-24(26(33)30-12-10-28-11-13-30)21-15-20(32)16-29-25(21)31(23)19-7-3-2-4-8-19/h2-9,15-16,28,32H,10-14H2,1H3
InChIKeyLVKQNSIMDFNLNA-UHFFFAOYSA-N
XLogP3.81
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 53387672) is [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is LVKQNSIMDFNLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17-18(6-5-9-22(17)27)14-23-24(26(33)30-12-10-28-11-13-30)21-15-20(32)16-29-25(21)31(23)19-7-3-2-4-8-19/h2-9,15-16,28,32H,10-14H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 444.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 53387672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).