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

C22H14ClF3N8O2 — CID 134610026

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(CO)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O2/c23-16-7-12(8-28-20(16)34-29-5-6-30-34)32-21(36)15-9-31-33(19(15)22(24,25)26)18-10-27-17(11-35)13-3-1-2-4-14(13)18/h1-10,35H,11H2,(H,32,36)
InChIKeyUHSHCQVOXRAQHT-UHFFFAOYSA-N
MW514.86 g/mol
LogP3.81
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610026) has the molecular formula C22H14ClF3N8O2 and a molecular weight of 514.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610026
Molecular FormulaC22H14ClF3N8O2
Molecular Weight514.86 g/mol
Exact Mass514.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(CO)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O2/c23-16-7-12(8-28-20(16)34-29-5-6-30-34)32-21(36)15-9-31-33(19(15)22(24,25)26)18-10-27-17(11-35)13-3-1-2-4-14(13)18/h1-10,35H,11H2,(H,32,36)
InChIKeyUHSHCQVOXRAQHT-UHFFFAOYSA-N
XLogP3.81
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610026) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(CO)c3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UHSHCQVOXRAQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O2/c23-16-7-12(8-28-20(16)34-29-5-6-30-34)32-21(36)15-9-31-33(19(15)22(24,25)26)18-10-27-17(11-35)13-3-1-2-4-14(13)18/h1-10,35H,11H2,(H,32,36).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.86 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 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-[1-(hydroxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).