N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C23H18F5N5O2 — CID 50917985

IUPACN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCCN1Cc2c(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3F)ccnc2NC1=O
InChIInChI=1S/C23H18F5N5O2/c1-2-33-11-15-18(7-8-29-20(15)32-22(33)35)31-19-6-4-13(10-17(19)25)30-21(34)14-5-3-12(24)9-16(14)23(26,27)28/h3-10H,2,11H2,1H3,(H,30,34)(H2,29,31,32,35)
InChIKeyCXUCJGGKBVKXEJ-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.74
Rot. Bonds5

About N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 50917985) has the molecular formula C23H18F5N5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID50917985
Molecular FormulaC23H18F5N5O2
Molecular Weight491.42 g/mol
Exact Mass491.14
IUPAC NameN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCCN1Cc2c(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3F)ccnc2NC1=O
InChIInChI=1S/C23H18F5N5O2/c1-2-33-11-15-18(7-8-29-20(15)32-22(33)35)31-19-6-4-13(10-17(19)25)30-21(34)14-5-3-12(24)9-16(14)23(26,27)28/h3-10H,2,11H2,1H3,(H,30,34)(H2,29,31,32,35)
InChIKeyCXUCJGGKBVKXEJ-UHFFFAOYSA-N
XLogP5.74
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 50917794
4-fluoro-N-[4-[[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 50917793
4-fluoro-N-[4-[(4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 91177682
1-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-3-phenylurea
CID 70498366
1-(2-chlorophenyl)-3-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]urea
CID 70498080
N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 58168238
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 22099714
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 90393863
2-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyridine-4-carboxamide
CID 109176898
2-fluoro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55764324
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl chloride
CID 22099637

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 50917985) is N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is CCN1Cc2c(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3F)ccnc2NC1=O.
What is the InChIKey of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is CXUCJGGKBVKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O2/c1-2-33-11-15-18(7-8-29-20(15)32-22(33)35)31-19-6-4-13(10-17(19)25)30-21(34)14-5-3-12(24)9-16(14)23(26,27)28/h3-10H,2,11H2,1H3,(H,30,34)(H2,29,31,32,35).
What are the key properties of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 491.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)amino]-3-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 50917985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).