(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide

C17H13F3N4O — CID 95622920

IUPAC(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide
SMILESCNC(=O)[C@@H](Nc1ncnc2cccc(F)c12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F3N4O/c1-21-17(25)15(9-5-6-10(18)12(20)7-9)24-16-14-11(19)3-2-4-13(14)22-8-23-16/h2-8,15H,1H3,(H,21,25)(H,22,23,24)/t15-/m0/s1
InChIKeyWALINJPZBUPJSS-HNNXBMFYSA-N
MW346.31 g/mol
LogP2.95
Rot. Bonds4

About (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide

(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide (PubChem CID 95622920) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide
PubChem CID95622920
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide
SMILESCNC(=O)[C@@H](Nc1ncnc2cccc(F)c12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F3N4O/c1-21-17(25)15(9-5-6-10(18)12(20)7-9)24-16-14-11(19)3-2-4-13(14)22-8-23-16/h2-8,15H,1H3,(H,21,25)(H,22,23,24)/t15-/m0/s1
InChIKeyWALINJPZBUPJSS-HNNXBMFYSA-N
XLogP2.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-5-fluoroquinazolin-4-amine
CID 55853802
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
2-[[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 134051745
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
5-fluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 97129414
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 55576340
2-[(5-fluoroquinazolin-4-yl)amino]cyclohexan-1-ol
CID 56788040
cis-(1R,2S)-2-[(5-fluoroquinazolin-4-yl)amino]cyclohexan-1-ol
CID 95622939
(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841512
4-[(5-fluoroquinazolin-4-yl)amino]cyclohexan-1-ol
CID 56816066
5-fluoro-N-(3-methoxyphenyl)quinazolin-4-amine
CID 141103872
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55651965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide (CID 95622920) is (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide is CNC(=O)[C@@H](Nc1ncnc2cccc(F)c12)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide?
The InChIKey is WALINJPZBUPJSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-21-17(25)15(9-5-6-10(18)12(20)7-9)24-16-14-11(19)3-2-4-13(14)22-8-23-16/h2-8,15H,1H3,(H,21,25)(H,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide?
(2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide has a molecular weight of 346.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)-2-[(5-fluoroquinazolin-4-yl)amino]-N-methylacetamide is sourced from PubChem (CID 95622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).