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

C24H16ClF3N6O2 — CID 127029862

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c1-13-21(32-33-34(13)15-4-7-19(25)18(12-15)24(26,27)28)23(35)31-14-2-5-16(6-3-14)36-20-9-11-30-22-17(20)8-10-29-22/h2-12H,1H3,(H,29,30)(H,31,35)
InChIKeyHKEQVVBFVRJYKS-UHFFFAOYSA-N
MW512.88 g/mol
LogP6.17
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide (PubChem CID 127029862) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
PubChem CID127029862
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N6O2/c1-13-21(32-33-34(13)15-4-7-19(25)18(12-15)24(26,27)28)23(35)31-14-2-5-16(6-3-14)36-20-9-11-30-22-17(20)8-10-29-22/h2-12H,1H3,(H,29,30)(H,31,35)
InChIKeyHKEQVVBFVRJYKS-UHFFFAOYSA-N
XLogP6.17
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide (CID 127029862) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The InChIKey is HKEQVVBFVRJYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c1-13-21(32-33-34(13)15-4-7-19(25)18(12-15)24(26,27)28)23(35)31-14-2-5-16(6-3-14)36-20-9-11-30-22-17(20)8-10-29-22/h2-12H,1H3,(H,29,30)(H,31,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide has a molecular weight of 512.88 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 127029862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).