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

C22H12ClF3N6OS — CID 134609845

IUPACN-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2nccs2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H12ClF3N6OS/c23-16-7-13(9-29-18(16)21-28-5-6-34-21)31-20(33)15-10-30-32(19(15)22(24,25)26)17-11-27-8-12-3-1-2-4-14(12)17/h1-11H,(H,31,33)
InChIKeyFPGICXLCPGZGES-UHFFFAOYSA-N
MW500.89 g/mol
LogP5.86
Rot. Bonds4

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

N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609845) has the molecular formula C22H12ClF3N6OS and a molecular weight of 500.89 g/mol. Its IUPAC name is N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609845
Molecular FormulaC22H12ClF3N6OS
Molecular Weight500.89 g/mol
Exact Mass500.04
IUPAC NameN-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2nccs2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C22H12ClF3N6OS/c23-16-7-13(9-29-18(16)21-28-5-6-34-21)31-20(33)15-10-30-32(19(15)22(24,25)26)17-11-27-8-12-3-1-2-4-14(12)17/h1-11H,(H,31,33)
InChIKeyFPGICXLCPGZGES-UHFFFAOYSA-N
XLogP5.86
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.89
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609845) is N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-c2nccs2)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FPGICXLCPGZGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6OS/c23-16-7-13(9-29-18(16)21-28-5-6-34-21)31-20(33)15-10-30-32(19(15)22(24,25)26)17-11-27-8-12-3-1-2-4-14(12)17/h1-11H,(H,31,33).
What are the key properties of N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 500.89 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(1,3-thiazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).