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

C22H12ClF3N6O3 — CID 134610168

IUPACN-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)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/h1-10H,(H,27,33)(H,31,34)
InChIKeyDKBKESMECAJABJ-UHFFFAOYSA-N
MW500.82 g/mol
LogP4.69
Rot. Bonds4

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

N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610168) 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-2H-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-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610168
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-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)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/h1-10H,(H,27,33)(H,31,34)
InChIKeyDKBKESMECAJABJ-UHFFFAOYSA-N
XLogP4.69
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.82
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-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-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610168) is N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-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-2H-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-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-c2ncco2)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DKBKESMECAJABJ-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/h1-10H,(H,27,33)(H,31,34).
What are the key properties of N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(1,3-oxazol-2-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 500.82 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 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-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).