1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

C23H13ClF4N6O2 — CID 127031449

IUPAC1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C23H13ClF4N6O2/c24-16-11-13(3-6-17(16)25)34-20(23(26,27)28)19(32-33-34)22(35)31-12-1-4-14(5-2-12)36-18-8-10-30-21-15(18)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
InChIKeyKOHWGWCMWOVIQZ-UHFFFAOYSA-N
MW516.84 g/mol
LogP6.00
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 127031449) has the molecular formula C23H13ClF4N6O2 and a molecular weight of 516.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID127031449
Molecular FormulaC23H13ClF4N6O2
Molecular Weight516.84 g/mol
Exact Mass516.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C23H13ClF4N6O2/c24-16-11-13(3-6-17(16)25)34-20(23(26,27)28)19(32-33-34)22(35)31-12-1-4-14(5-2-12)36-18-8-10-30-21-15(18)7-9-29-21/h1-11H,(H,29,30)(H,31,35)
InChIKeyKOHWGWCMWOVIQZ-UHFFFAOYSA-N
XLogP6.00
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 127031449) is 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is KOHWGWCMWOVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N6O2/c24-16-11-13(3-6-17(16)25)34-20(23(26,27)28)19(32-33-34)22(35)31-12-1-4-14(5-2-12)36-18-8-10-30-21-15(18)7-9-29-21/h1-11H,(H,29,30)(H,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 516.84 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 127031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).