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

C28H26F4N6O3 — CID 50917793

IUPAC4-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
SMILESO=C(Nc1ccc(Nc2ccnc3c2CN(CCCN2CCCC2=O)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C28H26F4N6O3/c29-17-4-9-20(22(15-17)28(30,31)32)26(40)35-19-7-5-18(6-8-19)34-23-10-11-33-25-21(23)16-38(27(41)36-25)14-2-13-37-12-1-3-24(37)39/h4-11,15H,1-3,12-14,16H2,(H,35,40)(H2,33,34,36,41)
InChIKeyRYMNODQARPEQQX-UHFFFAOYSA-N
MW570.55 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 50917793) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID50917793
Molecular FormulaC28H26F4N6O3
Molecular Weight570.55 g/mol
Exact Mass570.20
IUPAC Name4-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
SMILESO=C(Nc1ccc(Nc2ccnc3c2CN(CCCN2CCCC2=O)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C28H26F4N6O3/c29-17-4-9-20(22(15-17)28(30,31)32)26(40)35-19-7-5-18(6-8-19)34-23-10-11-33-25-21(23)16-38(27(41)36-25)14-2-13-37-12-1-3-24(37)39/h4-11,15H,1-3,12-14,16H2,(H,35,40)(H2,33,34,36,41)
InChIKeyRYMNODQARPEQQX-UHFFFAOYSA-N
XLogP5.60
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
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
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
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
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 22099714
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 70931627
2-fluoro-N-[4-(7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-1-ylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 46849396
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl chloride
CID 22099637
2,4,6-trifluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90395970
5-[(4-fluorophenyl)methyl]-3-[2-(2-oxopyrrolidin-1-yl)ethylamino]pyridine-2-carboxylic acid
CID 141129415
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(Nc2ccnc3c2CN(CCCN2CCCC2=O)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RYMNODQARPEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c29-17-4-9-20(22(15-17)28(30,31)32)26(40)35-19-7-5-18(6-8-19)34-23-10-11-33-25-21(23)16-38(27(41)36-25)14-2-13-37-12-1-3-24(37)39/h4-11,15H,1-3,12-14,16H2,(H,35,40)(H2,33,34,36,41).
What are the key properties of 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?
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 has a molecular weight of 570.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50917793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).