3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

C36H35BrF2N6O3 — CID 123469465

IUPAC3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)CC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O
InChIInChI=1S/C36H35BrF2N6O3/c1-20(33(47)48)15-21-5-8-26-28(16-21)45(3)34(42-26)35(11-4-12-35)43-32(46)23-6-7-25-27(17-23)44(2)30(31-40-18-24(37)19-41-31)29(25)22-9-13-36(38,39)14-10-22/h5-8,15-19,22H,4,9-14H2,1-3H3,(H,43,46)(H,47,48)
InChIKeyHSKNFNQOPBWDHY-UHFFFAOYSA-N
MW717.62 g/mol
LogP7.87
Rot. Bonds7

About 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 123469465) has the molecular formula C36H35BrF2N6O3 and a molecular weight of 717.62 g/mol. Its IUPAC name is 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID123469465
Molecular FormulaC36H35BrF2N6O3
Molecular Weight717.62 g/mol
Exact Mass716.19
IUPAC Name3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)CC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O
InChIInChI=1S/C36H35BrF2N6O3/c1-20(33(47)48)15-21-5-8-26-28(16-21)45(3)34(42-26)35(11-4-12-35)43-32(46)23-6-7-25-27(17-23)44(2)30(31-40-18-24(37)19-41-31)29(25)22-9-13-36(38,39)14-10-22/h5-8,15-19,22H,4,9-14H2,1-3H3,(H,43,46)(H,47,48)
InChIKeyHSKNFNQOPBWDHY-UHFFFAOYSA-N
XLogP7.87
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.62
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

BI 207127
CID 56948249
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CID 166594726
(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881986
(E)-3-[4-[[1-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881987
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 15948947
(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 144355202
US11203591, Example 21B
CID 147224685
US11203591, Example 21A
CID 147224686
US11203591, Example 105
CID 147775904
US11203591, Example 105B
CID 147775905
US11203591, Example 105A
CID 147775906
US11203591, Example 295
CID 153578686

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (CID 123469465) is 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is CC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)CC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.
What is the InChIKey of 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is HSKNFNQOPBWDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrF2N6O3/c1-20(33(47)48)15-21-5-8-26-28(16-21)45(3)34(42-26)35(11-4-12-35)43-32(46)23-6-7-25-27(17-23)44(2)30(31-40-18-24(37)19-41-31)29(25)22-9-13-36(38,39)14-10-22/h5-8,15-19,22H,4,9-14H2,1-3H3,(H,43,46)(H,47,48).
What are the key properties of 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 717.62 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 123469465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).