N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H12ClF3N6O3 — CID 156601107

IUPACN-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F
InChIInChI=1S/C22H12ClF3N6O3/c23-15-8-11(9-29-17(15)21-28-6-7-35-21)31-20(34)14-10-30-32(18(14)22(24,25)26)16-3-1-2-13-12(16)4-5-27-19(13)33/h1-10,13H,(H,31,34)
InChIKeyZDUYMBSOQKDMTP-UHFFFAOYSA-N
MW500.82 g/mol
LogP4.42
Rot. Bonds4

About N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 156601107) has the molecular formula C22H12ClF3N6O3 and a molecular weight of 500.82 g/mol. Its IUPAC name is N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID156601107
Molecular FormulaC22H12ClF3N6O3
Molecular Weight500.82 g/mol
Exact Mass500.06
IUPAC NameN-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F
InChIInChI=1S/C22H12ClF3N6O3/c23-15-8-11(9-29-17(15)21-28-6-7-35-21)31-20(34)14-10-30-32(18(14)22(24,25)26)16-3-1-2-13-12(16)4-5-27-19(13)33/h1-10,13H,(H,31,34)
InChIKeyZDUYMBSOQKDMTP-UHFFFAOYSA-N
XLogP4.42
TPSA115.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609772
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609850
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(isoquinolin-8-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609892
N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609955
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610159
N-(5-chloro-6-(oxazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610344
methyl 3-chloro-5-(1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 156601138
US9598423, Example A44
CID 118085459
4-amino-N-(3,5-difluoro-4-pyridinyl)-1-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 77844102
N-[5-chloro-6-(1,3-oxazol-2-yl)pyridin-3-yl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610168
N-[5-cyano-6-(1,3-oxazol-2-yl)pyridin-3-yl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135137171
1-isoquinolin-4-yl-N-[5-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169609

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 156601107) is N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(C2=CC=CC3C(=O)N=CC=C23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZDUYMBSOQKDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6O3/c23-15-8-11(9-29-17(15)21-28-6-7-35-21)31-20(34)14-10-30-32(18(14)22(24,25)26)16-3-1-2-13-12(16)4-5-27-19(13)33/h1-10,13H,(H,31,34).
What are the key properties of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 500.82 g/mol, XLogP of 4.42, 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-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-8aH-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 156601107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).