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

C26H24ClFN4O — CID 86651085

IUPAC[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C26H24ClFN4O/c1-17-18(6-5-9-21(17)28)16-22-23(26(33)31-14-12-29-13-15-31)20-10-11-30-25(27)24(20)32(22)19-7-3-2-4-8-19/h2-11,29H,12-16H2,1H3
InChIKeyRXVQSYGREZGEGN-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.76
Rot. Bonds4

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

[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 86651085) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID86651085
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C26H24ClFN4O/c1-17-18(6-5-9-21(17)28)16-22-23(26(33)31-14-12-29-13-15-31)20-10-11-30-25(27)24(20)32(22)19-7-3-2-4-8-19/h2-11,29H,12-16H2,1H3
InChIKeyRXVQSYGREZGEGN-UHFFFAOYSA-N
XLogP4.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920323
[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 58147510
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52943410
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678526
4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid
CID 141318014
[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
CID 141333987
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 53346499
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920499
2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-yl-4-propylpyrrolo[2,3-b]pyridine
CID 141318023
2-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-piperazin-1-ylindol-6-yl]oxyethanol
CID 141334000
2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
CID 66922159
tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 66922187

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 86651085) is [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1.
What is the InChIKey of [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is RXVQSYGREZGEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c1-17-18(6-5-9-21(17)28)16-22-23(26(33)31-14-12-29-13-15-31)20-10-11-30-25(27)24(20)32(22)19-7-3-2-4-8-19/h2-11,29H,12-16H2,1H3.
What are the key properties of [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 462.96 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 86651085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).