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

C22H14ClF3N8O — CID 134609745

IUPACN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O/c1-12-17(8-16(23)20(31-12)34-28-6-7-29-34)32-21(35)15-10-30-33(19(15)22(24,25)26)18-11-27-9-13-4-2-3-5-14(13)18/h2-11H,1H3,(H,32,35)
InChIKeyMFSDRYYXQKUSSV-UHFFFAOYSA-N
MW498.86 g/mol
LogP4.63
Rot. Bonds4

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

N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609745) has the molecular formula C22H14ClF3N8O and a molecular weight of 498.86 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609745
Molecular FormulaC22H14ClF3N8O
Molecular Weight498.86 g/mol
Exact Mass498.09
IUPAC NameN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O/c1-12-17(8-16(23)20(31-12)34-28-6-7-29-34)32-21(35)15-10-30-33(19(15)22(24,25)26)18-11-27-9-13-4-2-3-5-14(13)18/h2-11H,1H3,(H,32,35)
InChIKeyMFSDRYYXQKUSSV-UHFFFAOYSA-N
XLogP4.63
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609745) is N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MFSDRYYXQKUSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O/c1-12-17(8-16(23)20(31-12)34-28-6-7-29-34)32-21(35)15-10-30-33(19(15)22(24,25)26)18-11-27-9-13-4-2-3-5-14(13)18/h2-11H,1H3,(H,32,35).
What are the key properties of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 498.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).