[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate

C27H32F3N3O4 — CID 58702780

IUPAC[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate
SMILESCC[C@@H](COC(=O)NC1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C27H32F3N3O4/c1-5-19(15-36-26(34)31-18-8-6-7-9-18)33-14-17(3)25-22(33)12-16(2)24(32-25)21-11-10-20(13-23(21)35-4)37-27(28,29)30/h10-14,18-19H,5-9,15H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeyVHOHEIRLXFSQPZ-IBGZPJMESA-N
MW519.56 g/mol
LogP6.85
Rot. Bonds8

About [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate

[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate (PubChem CID 58702780) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate
PubChem CID58702780
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate
SMILESCC[C@@H](COC(=O)NC1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C27H32F3N3O4/c1-5-19(15-36-26(34)31-18-8-6-7-9-18)33-14-17(3)25-22(33)12-16(2)24(32-25)21-11-10-20(13-23(21)35-4)37-27(28,29)30/h10-14,18-19H,5-9,15H2,1-4H3,(H,31,34)/t19-/m0/s1
InChIKeyVHOHEIRLXFSQPZ-IBGZPJMESA-N
XLogP6.85
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl] N-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]carbamate
CID 172461461
2-[5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
CID 11168329
3-Chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
CID 11270321
2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl N-cyclopentylcarbamate
CID 11364387
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 11418322
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
CID 11775567
1-[(2S)-1-(4,4-difluoropiperidin-1-yl)butan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702726
4-[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl]morpholine
CID 58702729
1-((S)-1-methanesulfonylmethyl-propyl)-5-(2-methoxy-4-trifluoromethoxy-phenyl)-3,6-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 58702748
1-[1-((S)-2-methoxy-1-methyl-ethyl)-5-(2-methoxy-4-trifluoromethoxy-phenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridin-7-yl]-pyrrolidine-2,5-dione
CID 58702758
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 58702760
2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl (2R,6S)-2,6-dimethylmorpholine-4-carboxylate
CID 58702778

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate?
The IUPAC name of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate (CID 58702780) is [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate.
What is the SMILES notation for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate?
The canonical SMILES for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate is CC[C@@H](COC(=O)NC1CCCC1)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate?
The InChIKey is VHOHEIRLXFSQPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-5-19(15-36-26(34)31-18-8-6-7-9-18)33-14-17(3)25-22(33)12-16(2)24(32-25)21-11-10-20(13-23(21)35-4)37-27(28,29)30/h10-14,18-19H,5-9,15H2,1-4H3,(H,31,34)/t19-/m0/s1.
What are the key properties of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate?
[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate has a molecular weight of 519.56 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] N-cyclopentylcarbamate is sourced from PubChem (CID 58702780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).