N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H14F3N5O3 — CID 134610124

IUPACN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2N1
InChIInChI=1S/C22H14F3N5O3/c23-22(24,25)20-14(10-27-30(20)17-5-1-4-15-13(17)3-2-8-26-15)21(32)28-12-6-7-18-16(9-12)29-19(31)11-33-18/h1-10H,11H2,(H,28,32)(H,29,31)
InChIKeyBXKDICGFJZBCGP-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.02
Rot. Bonds3

About N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610124) has the molecular formula C22H14F3N5O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610124
Molecular FormulaC22H14F3N5O3
Molecular Weight453.38 g/mol
Exact Mass453.10
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2N1
InChIInChI=1S/C22H14F3N5O3/c23-22(24,25)20-14(10-27-30(20)17-5-1-4-15-13(17)3-2-8-26-15)21(32)28-12-6-7-18-16(9-12)29-19(31)11-33-18/h1-10H,11H2,(H,28,32)(H,29,31)
InChIKeyBXKDICGFJZBCGP-UHFFFAOYSA-N
XLogP4.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-Quinolin-4-yl-2H-pyrazol-3-yl)-1-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-1H-pyridazin-4-one
CID 46209520
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-4-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281449
6-[5-(4-Fluorophenyl)-3-methyl-1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281538
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 90298269
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
(4,4-Difluoro-3-quinolin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 134142016
US9914731, Ex. No. 27
CID 118203931
N-(8-chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609748
N-(8-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609855
N-(5-cyano-6-methoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609911
N-(5-cyano-6-ethoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609930

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610124) is N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1COc2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2N1.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BXKDICGFJZBCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3/c23-22(24,25)20-14(10-27-30(20)17-5-1-4-15-13(17)3-2-8-26-15)21(32)28-12-6-7-18-16(9-12)29-19(31)11-33-18/h1-10H,11H2,(H,28,32)(H,29,31).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).