4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C25H24F3N5O2 — CID 90426644

IUPAC4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C25H24F3N5O2/c1-15-22(32(2)31-30-15)18-11-20-21(29-12-18)19(16-3-5-17(6-4-16)23(34)35)13-33(20)14-24(26)7-9-25(27,28)10-8-24/h3-6,11-13H,7-10,14H2,1-2H3,(H,34,35)
InChIKeyQZFIHWDHJHAQKL-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.42
Rot. Bonds5

About 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 90426644) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID90426644
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C25H24F3N5O2/c1-15-22(32(2)31-30-15)18-11-20-21(29-12-18)19(16-3-5-17(6-4-16)23(34)35)13-33(20)14-24(26)7-9-25(27,28)10-8-24/h3-6,11-13H,7-10,14H2,1-2H3,(H,34,35)
InChIKeyQZFIHWDHJHAQKL-UHFFFAOYSA-N
XLogP5.42
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 90426644) is 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cc1nnn(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is QZFIHWDHJHAQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15-22(32(2)31-30-15)18-11-20-21(29-12-18)19(16-3-5-17(6-4-16)23(34)35)13-33(20)14-24(26)7-9-25(27,28)10-8-24/h3-6,11-13H,7-10,14H2,1-2H3,(H,34,35).
What are the key properties of 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 483.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 90426644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).