3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

C39H41FN6O2 — CID 58111243

IUPAC3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ccc(F)cn7)n(C)c6c5)CCC4)n(C)c3c2)o1
InChIInChI=1S/C39H41FN6O2/c1-44(2)23-28-13-17-34(48-28)25-11-15-30-33(20-25)46(4)38(42-30)39(18-7-19-39)43-37(47)26-10-14-29-32(21-26)45(3)36(31-16-12-27(40)22-41-31)35(29)24-8-5-6-9-24/h10-17,20-22,24H,5-9,18-19,23H2,1-4H3,(H,43,47)
InChIKeyCUZORUCXVMEYFU-UHFFFAOYSA-N
MW644.80 g/mol
LogP8.05
Rot. Bonds8

About 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (PubChem CID 58111243) has the molecular formula C39H41FN6O2 and a molecular weight of 644.80 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
PubChem CID58111243
Molecular FormulaC39H41FN6O2
Molecular Weight644.80 g/mol
Exact Mass644.33
IUPAC Name3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ccc(F)cn7)n(C)c6c5)CCC4)n(C)c3c2)o1
InChIInChI=1S/C39H41FN6O2/c1-44(2)23-28-13-17-34(48-28)25-11-15-30-33(20-25)46(4)38(42-30)39(18-7-19-39)43-37(47)26-10-14-29-32(21-26)45(3)36(31-16-12-27(40)22-41-31)35(29)24-8-5-6-9-24/h10-17,20-22,24H,5-9,18-19,23H2,1-4H3,(H,43,47)
InChIKeyCUZORUCXVMEYFU-UHFFFAOYSA-N
XLogP8.05
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (CID 58111243) is 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is CN(C)Cc1ccc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ccc(F)cn7)n(C)c6c5)CCC4)n(C)c3c2)o1.
What is the InChIKey of 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The InChIKey is CUZORUCXVMEYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O2/c1-44(2)23-28-13-17-34(48-28)25-11-15-30-33(20-25)46(4)38(42-30)39(18-7-19-39)43-37(47)26-10-14-29-32(21-26)45(3)36(31-16-12-27(40)22-41-31)35(29)24-8-5-6-9-24/h10-17,20-22,24H,5-9,18-19,23H2,1-4H3,(H,43,47).
What are the key properties of 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide has a molecular weight of 644.80 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 58111243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).