[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium

C35H34BrF2N6O3+ — CID 149084594

IUPAC[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[OH2+])cc21
InChIInChI=1S/C35H33BrF2N6O3/c1-43-26-17-22(6-7-24(26)29(21-10-14-35(37,38)15-11-21)30(43)31-39-18-23(36)19-40-31)32(47)42-34(12-3-13-34)33-41-25-8-4-20(5-9-28(45)46)16-27(25)44(33)2/h4-9,16-19,21H,3,10-15H2,1-2H3,(H,42,47)(H,45,46)/p+1/b9-5+
InChIKeyQQZPGYFPBKURGU-WEVVVXLNSA-O
MW704.60 g/mol
LogP6.65
Rot. Bonds7

About [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium

[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium (PubChem CID 149084594) has the molecular formula C35H34BrF2N6O3+ and a molecular weight of 704.60 g/mol. Its IUPAC name is [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium.

Molecular Properties

Compound Name[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium
PubChem CID149084594
Molecular FormulaC35H34BrF2N6O3+
Molecular Weight704.60 g/mol
Exact Mass703.18
IUPAC Name[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[OH2+])cc21
InChIInChI=1S/C35H33BrF2N6O3/c1-43-26-17-22(6-7-24(26)29(21-10-14-35(37,38)15-11-21)30(43)31-39-18-23(36)19-40-31)32(47)42-34(12-3-13-34)33-41-25-8-4-20(5-9-28(45)46)16-27(25)44(33)2/h4-9,16-19,21H,3,10-15H2,1-2H3,(H,42,47)(H,45,46)/p+1/b9-5+
InChIKeyQQZPGYFPBKURGU-WEVVVXLNSA-O
XLogP6.65
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium 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-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)cyclopentanecarboxamido)phenyl)acrylic acid
CID 6479971
(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
N,N-diisopentyl-2-(1-methyl-1H-indol-3-yl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432962
2-(1H-indol-3-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 136024005
(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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium?
The IUPAC name of [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium (CID 149084594) is [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium.
What is the SMILES notation for [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium?
The canonical SMILES for [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium is Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[OH2+])cc21.
What is the InChIKey of [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium?
The InChIKey is QQZPGYFPBKURGU-WEVVVXLNSA-O. The full InChI is InChI=1S/C35H33BrF2N6O3/c1-43-26-17-22(6-7-24(26)29(21-10-14-35(37,38)15-11-21)30(43)31-39-18-23(36)19-40-31)32(47)42-34(12-3-13-34)33-41-25-8-4-20(5-9-28(45)46)16-27(25)44(33)2/h4-9,16-19,21H,3,10-15H2,1-2H3,(H,42,47)(H,45,46)/p+1/b9-5+.
What are the key properties of [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium?
[(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium has a molecular weight of 704.60 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoyl]oxidanium is sourced from PubChem (CID 149084594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).