3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide

C41H46FN9O — CID 58111291

IUPAC3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(N3CCN(CCn4ccnc4)CC3)cc21
InChIInChI=1S/C41H46FN9O/c1-47-35-24-29(8-11-32(35)37(28-6-3-4-7-28)38(47)34-12-9-30(42)26-44-34)39(52)46-41(14-5-15-41)40-45-33-13-10-31(25-36(33)48(40)2)51-22-20-49(21-23-51)18-19-50-17-16-43-27-50/h8-13,16-17,24-28H,3-7,14-15,18-23H2,1-2H3,(H,46,52)
InChIKeyCXGRRIIYINEHNW-UHFFFAOYSA-N
MW699.88 g/mol
LogP6.75
Rot. Bonds9

About 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide

3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide (PubChem CID 58111291) has the molecular formula C41H46FN9O and a molecular weight of 699.88 g/mol. Its IUPAC name is 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide
PubChem CID58111291
Molecular FormulaC41H46FN9O
Molecular Weight699.88 g/mol
Exact Mass699.38
IUPAC Name3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(N3CCN(CCn4ccnc4)CC3)cc21
InChIInChI=1S/C41H46FN9O/c1-47-35-24-29(8-11-32(35)37(28-6-3-4-7-28)38(47)34-12-9-30(42)26-44-34)39(52)46-41(14-5-15-41)40-45-33-13-10-31(25-36(33)48(40)2)51-22-20-49(21-23-51)18-19-50-17-16-43-27-50/h8-13,16-17,24-28H,3-7,14-15,18-23H2,1-2H3,(H,46,52)
InChIKeyCXGRRIIYINEHNW-UHFFFAOYSA-N
XLogP6.75
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide (CID 58111291) is 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(N3CCN(CCn4ccnc4)CC3)cc21.
What is the InChIKey of 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide?
The InChIKey is CXGRRIIYINEHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN9O/c1-47-35-24-29(8-11-32(35)37(28-6-3-4-7-28)38(47)34-12-9-30(42)26-44-34)39(52)46-41(14-5-15-41)40-45-33-13-10-31(25-36(33)48(40)2)51-22-20-49(21-23-51)18-19-50-17-16-43-27-50/h8-13,16-17,24-28H,3-7,14-15,18-23H2,1-2H3,(H,46,52).
What are the key properties of 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide?
3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide has a molecular weight of 699.88 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide is sourced from PubChem (CID 58111291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).