[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate

C24H15ClF6N2O2 — CID 118159537

IUPAC[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc2nc(Cl)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15ClF6N2O2/c25-21-8-7-19-18(32-21)11-20(33(19)12-14-3-1-5-16(9-14)23(26,27)28)22(34)35-13-15-4-2-6-17(10-15)24(29,30)31/h1-11H,12-13H2
InChIKeyUVLMJMQQHCRDTM-UHFFFAOYSA-N
MW512.84 g/mol
LogP7.13
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 118159537) has the molecular formula C24H15ClF6N2O2 and a molecular weight of 512.84 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID118159537
Molecular FormulaC24H15ClF6N2O2
Molecular Weight512.84 g/mol
Exact Mass512.07
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cc2nc(Cl)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15ClF6N2O2/c25-21-8-7-19-18(32-21)11-20(33(19)12-14-3-1-5-16(9-14)23(26,27)28)22(34)35-13-15-4-2-6-17(10-15)24(29,30)31/h1-11H,12-13H2
InChIKeyUVLMJMQQHCRDTM-UHFFFAOYSA-N
XLogP7.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159431
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598
N-(2-hydroxyethyl)-2-(phenoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 134127039
2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 24719184
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxamide
CID 87199103

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate (CID 118159537) is [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)c1cc2nc(Cl)ccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is UVLMJMQQHCRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF6N2O2/c25-21-8-7-19-18(32-21)11-20(33(19)12-14-3-1-5-16(9-14)23(26,27)28)22(34)35-13-15-4-2-6-17(10-15)24(29,30)31/h1-11H,12-13H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 512.84 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 118159537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).