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

C19H12F6N6O — CID 135296648

IUPACN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C19H12F6N6O/c1-31-16(27-8-28-31)17(32)30-15-6-13-9(7-26-15)4-14(29-13)11-5-10(18(20,21)22)2-3-12(11)19(23,24)25/h2-8,29H,1H3,(H,26,30,32)
InChIKeyKYTLXORLAVYRHT-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.65
Rot. Bonds3

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

N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 135296648) 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[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID135296648
Molecular FormulaC19H12F6N6O
Molecular Weight454.33 g/mol
Exact Mass454.10
IUPAC NameN-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C19H12F6N6O/c1-31-16(27-8-28-31)17(32)30-15-6-13-9(7-26-15)4-14(29-13)11-5-10(18(20,21)22)2-3-12(11)19(23,24)25/h2-8,29H,1H3,(H,26,30,32)
InChIKeyKYTLXORLAVYRHT-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[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 135296648) is N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]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[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2cn1.
What is the InChIKey of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KYTLXORLAVYRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6O/c1-31-16(27-8-28-31)17(32)30-15-6-13-9(7-26-15)4-14(29-13)11-5-10(18(20,21)22)2-3-12(11)19(23,24)25/h2-8,29H,1H3,(H,26,30,32).
What are the key properties of N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[2,5-bis(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]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[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135296648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).