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

C24H21F4N5O3 — CID 50917794

IUPAC4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3c2CN(CCCO)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C24H21F4N5O3/c25-14-2-7-17(19(12-14)24(26,27)28)22(35)31-16-5-3-15(4-6-16)30-20-8-9-29-21-18(20)13-33(10-1-11-34)23(36)32-21/h2-9,12,34H,1,10-11,13H2,(H,31,35)(H2,29,30,32,36)
InChIKeyIDUXFQMFLRJDFX-UHFFFAOYSA-N
MW503.46 g/mol
LogP4.97
Rot. Bonds7

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

4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 50917794) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID50917794
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC Name4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3c2CN(CCCO)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C24H21F4N5O3/c25-14-2-7-17(19(12-14)24(26,27)28)22(35)31-16-5-3-15(4-6-16)30-20-8-9-29-21-18(20)13-33(10-1-11-34)23(36)32-21/h2-9,12,34H,1,10-11,13H2,(H,31,35)(H2,29,30,32,36)
InChIKeyIDUXFQMFLRJDFX-UHFFFAOYSA-N
XLogP4.97
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 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) is 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(Nc2ccnc3c2CN(CCCO)C(=O)N3)cc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is IDUXFQMFLRJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c25-14-2-7-17(19(12-14)24(26,27)28)22(35)31-16-5-3-15(4-6-16)30-20-8-9-29-21-18(20)13-33(10-1-11-34)23(36)32-21/h2-9,12,34H,1,10-11,13H2,(H,31,35)(H2,29,30,32,36).
What are the key properties of 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 503.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[3-(3-hydroxypropyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 50917794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).