[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

C34H32F2N4O — CID 56678527

IUPAC[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12
InChIInChI=1S/C34H32F2N4O/c1-22-24(8-6-12-28(22)35)20-30-33-27(14-15-38-30)32(34(41)39-18-16-37-17-19-39)31(40(33)26-10-4-3-5-11-26)21-25-9-7-13-29(36)23(25)2/h3-15,37H,16-21H2,1-2H3
InChIKeyHRNAWJYGEYBSRZ-UHFFFAOYSA-N
MW550.65 g/mol
LogP6.15
Rot. Bonds6

About [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56678527) has the molecular formula C34H32F2N4O and a molecular weight of 550.65 g/mol. Its IUPAC name is [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56678527
Molecular FormulaC34H32F2N4O
Molecular Weight550.65 g/mol
Exact Mass550.25
IUPAC Name[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12
InChIInChI=1S/C34H32F2N4O/c1-22-24(8-6-12-28(22)35)20-30-33-27(14-15-38-30)32(34(41)39-18-16-37-17-19-39)31(40(33)26-10-4-3-5-11-26)21-25-9-7-13-29(36)23(25)2/h3-15,37H,16-21H2,1-2H3
InChIKeyHRNAWJYGEYBSRZ-UHFFFAOYSA-N
XLogP6.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56678527) is [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12.
What is the InChIKey of [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is HRNAWJYGEYBSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O/c1-22-24(8-6-12-28(22)35)20-30-33-27(14-15-38-30)32(34(41)39-18-16-37-17-19-39)31(40(33)26-10-4-3-5-11-26)21-25-9-7-13-29(36)23(25)2/h3-15,37H,16-21H2,1-2H3.
What are the key properties of [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 550.65 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-bis[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56678527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).