N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide

C20H11ClF3N9O — CID 166527784

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1nnn(-c2cccc3cnccc23)c1C(F)(F)F
InChIInChI=1S/C20H11ClF3N9O/c21-14-8-12(10-26-18(14)33-27-6-7-28-33)29-19(34)16-17(20(22,23)24)32(31-30-16)15-3-1-2-11-9-25-5-4-13(11)15/h1-10H,(H,29,34)
InChIKeyMZXWDGXXMADXBT-UHFFFAOYSA-N
MW485.82 g/mol
LogP3.72
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 166527784) has the molecular formula C20H11ClF3N9O and a molecular weight of 485.82 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID166527784
Molecular FormulaC20H11ClF3N9O
Molecular Weight485.82 g/mol
Exact Mass485.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1nnn(-c2cccc3cnccc23)c1C(F)(F)F
InChIInChI=1S/C20H11ClF3N9O/c21-14-8-12(10-26-18(14)33-27-6-7-28-33)29-19(34)16-17(20(22,23)24)32(31-30-16)15-3-1-2-11-9-25-5-4-13(11)15/h1-10H,(H,29,34)
InChIKeyMZXWDGXXMADXBT-UHFFFAOYSA-N
XLogP3.72
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid
CID 134610250
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide
CID 153295787
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
1-(1,3-benzothiazol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610120

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide (CID 166527784) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1nnn(-c2cccc3cnccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is MZXWDGXXMADXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N9O/c21-14-8-12(10-26-18(14)33-27-6-7-28-33)29-19(34)16-17(20(22,23)24)32(31-30-16)15-3-1-2-11-9-25-5-4-13(11)15/h1-10H,(H,29,34).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 485.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-5-yl-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 166527784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).