[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate

C35H38F3N3O3 — CID 155739230

IUPAC[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
SMILESCCn1cc(C(=O)NC2CCCC(C(=O)O[C@@H](C)c3ccccc3)CCC2)c2c(Cc3ccc(C(F)(F)F)cc3)ccnc21
InChIInChI=1S/C35H38F3N3O3/c1-3-41-22-30(31-27(19-20-39-32(31)41)21-24-15-17-28(18-16-24)35(36,37)38)33(42)40-29-13-7-11-26(12-8-14-29)34(43)44-23(2)25-9-5-4-6-10-25/h4-6,9-10,15-20,22-23,26,29H,3,7-8,11-14,21H2,1-2H3,(H,40,42)/t23-,26?,29?/m0/s1
InChIKeyGPJDOKHIZUXTJP-XDQDOZCXSA-N
MW605.70 g/mol
LogP8.04
Rot. Bonds8

About [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate

[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate (PubChem CID 155739230) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
PubChem CID155739230
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Name[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
SMILESCCn1cc(C(=O)NC2CCCC(C(=O)O[C@@H](C)c3ccccc3)CCC2)c2c(Cc3ccc(C(F)(F)F)cc3)ccnc21
InChIInChI=1S/C35H38F3N3O3/c1-3-41-22-30(31-27(19-20-39-32(31)41)21-24-15-17-28(18-16-24)35(36,37)38)33(42)40-29-13-7-11-26(12-8-14-29)34(43)44-23(2)25-9-5-4-6-10-25/h4-6,9-10,15-20,22-23,26,29H,3,7-8,11-14,21H2,1-2H3,(H,40,42)/t23-,26?,29?/m0/s1
InChIKeyGPJDOKHIZUXTJP-XDQDOZCXSA-N
XLogP8.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402670
sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
CID 167711947
1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 167610348
1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 167552272
[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155402743
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 155402605
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
N-cyclobutyl-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxamide
CID 66701260
propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate
CID 142039240
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10141143

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate (CID 155739230) is [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate is CCn1cc(C(=O)NC2CCCC(C(=O)O[C@@H](C)c3ccccc3)CCC2)c2c(Cc3ccc(C(F)(F)F)cc3)ccnc21.
What is the InChIKey of [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate?
The InChIKey is GPJDOKHIZUXTJP-XDQDOZCXSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-3-41-22-30(31-27(19-20-39-32(31)41)21-24-15-17-28(18-16-24)35(36,37)38)33(42)40-29-13-7-11-26(12-8-14-29)34(43)44-23(2)25-9-5-4-6-10-25/h4-6,9-10,15-20,22-23,26,29H,3,7-8,11-14,21H2,1-2H3,(H,40,42)/t23-,26?,29?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate?
[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate is sourced from PubChem (CID 155739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).