N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

C19H12F6N6O — CID 135289793

IUPACN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C19H12F6N6O/c1-31-16(26-8-27-31)17(32)30-14-5-2-9-6-13(28-15(9)29-14)11-7-10(18(20,21)22)3-4-12(11)19(23,24)25/h2-8H,1H3,(H2,28,29,30,32)
InChIKeyUWKUIPOQZYWHFC-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.65
Rot. Bonds3

About N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135289793) has the molecular formula C19H12F6N6O and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135289793
Molecular FormulaC19H12F6N6O
Molecular Weight454.33 g/mol
Exact Mass454.10
IUPAC NameN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C19H12F6N6O/c1-31-16(26-8-27-31)17(32)30-14-5-2-9-6-13(28-15(9)29-14)11-7-10(18(20,21)22)3-4-12(11)19(23,24)25/h2-8H,1H3,(H2,28,29,30,32)
InChIKeyUWKUIPOQZYWHFC-UHFFFAOYSA-N
XLogP4.65
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135289793) is N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1ccc2cc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2n1.
What is the InChIKey of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UWKUIPOQZYWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6O/c1-31-16(26-8-27-31)17(32)30-14-5-2-9-6-13(28-15(9)29-14)11-7-10(18(20,21)22)3-4-12(11)19(23,24)25/h2-8H,1H3,(H2,28,29,30,32).
What are the key properties of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 454.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135289793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).