5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C36H34F3N5O4 — CID 71461065

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C(F)(F)F)cn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C36H34F3N5O4/c1-43-27-13-10-24(16-22(27)18-29(43)33(46)47)41-34(48)35(14-5-15-35)42-32(45)21-8-11-25-28(17-21)44(2)31(30(25)20-6-3-4-7-20)26-12-9-23(19-40-26)36(37,38)39/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyGJARLUFJMFKATM-UHFFFAOYSA-N
MW657.69 g/mol
LogP7.40
Rot. Bonds7

About 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461065) has the molecular formula C36H34F3N5O4 and a molecular weight of 657.69 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461065
Molecular FormulaC36H34F3N5O4
Molecular Weight657.69 g/mol
Exact Mass657.26
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C(F)(F)F)cn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C36H34F3N5O4/c1-43-27-13-10-24(16-22(27)18-29(43)33(46)47)41-34(48)35(14-5-15-35)42-32(45)21-8-11-25-28(17-21)44(2)31(30(25)20-6-3-4-7-20)26-12-9-23(19-40-26)36(37,38)39/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyGJARLUFJMFKATM-UHFFFAOYSA-N
XLogP7.40
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71461065) is 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C(F)(F)F)cn6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is GJARLUFJMFKATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N5O4/c1-43-27-13-10-24(16-22(27)18-29(43)33(46)47)41-34(48)35(14-5-15-35)42-32(45)21-8-11-25-28(17-21)44(2)31(30(25)20-6-3-4-7-20)26-12-9-23(19-40-26)36(37,38)39/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,41,48)(H,42,45)(H,46,47).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 657.69 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).