5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C35H35F3N4O6S — CID 90868080

IUPAC5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(C=O)=C(C)C)cc21
InChIInChI=1S/C35H35F3N4O6S/c1-19(2)49(47,18-43)40-33(44)21-10-12-26-27(16-21)42-17-23(30-29(34(45)46)32(35(36,37)38)39-41(30)3)14-22-15-24(48-4)11-13-25(22)31(42)28(26)20-8-6-5-7-9-20/h10-16,18,20H,5-9,17H2,1-4H3,(H,45,46)(H,40,44,47)
InChIKeyQQRUOIUVRFBDRH-UHFFFAOYSA-N
MW696.75 g/mol
LogP6.70
Rot. Bonds7

About 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 90868080) has the molecular formula C35H35F3N4O6S and a molecular weight of 696.75 g/mol. Its IUPAC name is 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID90868080
Molecular FormulaC35H35F3N4O6S
Molecular Weight696.75 g/mol
Exact Mass696.22
IUPAC Name5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(C=O)=C(C)C)cc21
InChIInChI=1S/C35H35F3N4O6S/c1-19(2)49(47,18-43)40-33(44)21-10-12-26-27(16-21)42-17-23(30-29(34(45)46)32(35(36,37)38)39-41(30)3)14-22-15-24(48-4)11-13-25(22)31(42)28(26)20-8-6-5-7-9-20/h10-16,18,20H,5-9,17H2,1-4H3,(H,45,46)(H,40,44,47)
InChIKeyQQRUOIUVRFBDRH-UHFFFAOYSA-N
XLogP6.70
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate
CID 91416389
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211326
13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821809
13-cyclohexyl-6-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821824
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133959
13-cyclohexyl-6-[1,3-dimethyl-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892671
13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893696
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133891
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495

Frequently Asked Questions

What is the IUPAC name of 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 90868080) is 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc2c(c1)C=C(c1c(C(=O)O)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(C=O)=C(C)C)cc21.
What is the InChIKey of 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QQRUOIUVRFBDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O6S/c1-19(2)49(47,18-43)40-33(44)21-10-12-26-27(16-21)42-17-23(30-29(34(45)46)32(35(36,37)38)39-41(30)3)14-22-15-24(48-4)11-13-25(22)31(42)28(26)20-8-6-5-7-9-20/h10-16,18,20H,5-9,17H2,1-4H3,(H,45,46)(H,40,44,47).
What are the key properties of 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 696.75 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 90868080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).