N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide

C24H19F3N6O3 — CID 178027970

IUPACN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C24H19F3N6O3/c1-12(18-20(30-7-6-29-18)17-5-4-13(10-28)11-31-17)32-21(34)15-8-14(24(25,26)27)9-16-19(15)33-22(35)36-23(16,2)3/h4-9,11-12H,1-3H3,(H,32,34)(H,33,35)/t12-/m0/s1
InChIKeyQBWFWQOSTDFGQC-LBPRGKRZSA-N
MW496.45 g/mol
LogP4.72
Rot. Bonds4

About N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide

N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide (PubChem CID 178027970) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
PubChem CID178027970
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC NameN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C24H19F3N6O3/c1-12(18-20(30-7-6-29-18)17-5-4-13(10-28)11-31-17)32-21(34)15-8-14(24(25,26)27)9-16-19(15)33-22(35)36-23(16,2)3/h4-9,11-12H,1-3H3,(H,32,34)(H,33,35)/t12-/m0/s1
InChIKeyQBWFWQOSTDFGQC-LBPRGKRZSA-N
XLogP4.72
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide with MolForge

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Related Compounds

(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate
CID 87783468
N-[1-[3-(5-cyanopyridin-2-yl)pyrazin-2-yl]ethyl]-3-(1-methoxycyclopropyl)-5-(trifluoromethyl)benzamide
CID 155166636
1-pyridin-3-ylethyl 6-[1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 156471256
Methyl 6-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
CID 156721717
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(6-methyl-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate
CID 166130989
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(2-fluoro-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
CID 166130996
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[[2-(2-fluoro-3-pyridinyl)acetyl]amino]-2-pyridinyl]benzoate
CID 166131169
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[2-(2-fluoro-3-pyridinyl)ethylcarbamoyl]-2-pyridinyl]benzoate
CID 166131222
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-methyl-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
CID 166131234
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-[3-(6-cyano-3-pyridinyl)propanoylamino]-2-pyridinyl]benzoate
CID 166131240
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]benzoate
CID 169603515
Methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(pyridin-3-ylcarbamoyl)-2-pyridinyl]benzoate
CID 169603516

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide (CID 178027970) is N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1nccnc1-c1ccc(C#N)cn1.
What is the InChIKey of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The InChIKey is QBWFWQOSTDFGQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-12(18-20(30-7-6-29-18)17-5-4-13(10-28)11-31-17)32-21(34)15-8-14(24(25,26)27)9-16-19(15)33-22(35)36-23(16,2)3/h4-9,11-12H,1-3H3,(H,32,34)(H,33,35)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide has a molecular weight of 496.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide is sourced from PubChem (CID 178027970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).