3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide

C22H13Cl2F3N4O4 — CID 163301033

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)20(33)30-15-5-6-28-19-17(15)21(34)31(10-29-19)9-11-3-1-2-4-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,28,30,33)
InChIKeyYYZHTISKQGJZBC-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.00
Rot. Bonds5

About 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 163301033) has the molecular formula C22H13Cl2F3N4O4 and a molecular weight of 525.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID163301033
Molecular FormulaC22H13Cl2F3N4O4
Molecular Weight525.27 g/mol
Exact Mass524.03
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)20(33)30-15-5-6-28-19-17(15)21(34)31(10-29-19)9-11-3-1-2-4-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,28,30,33)
InChIKeyYYZHTISKQGJZBC-UHFFFAOYSA-N
XLogP5.00
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-(4-aminopyridin-2-yl)-4-phenylpiperidin-4-yl)-3-chloro-4-methoxybenzamide
CID 44573293
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 137
CID 163301044
Hsd17B13-IN-58
CID 163301060
US20230278981, Example 13
CID 163301066
US20230278981, Example 130
CID 163301067
US20230278981, Example 87
CID 163301105
US20230278981, Example 19
CID 163301123
US20230278981, Example 80
CID 163301143
US20230278981, Example 73
CID 163301166
US20230278981, Example 69
CID 163301177
Hsd17B13-IN-51
CID 163301216

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide (CID 163301033) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide is O=C(Nc1ccnc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is YYZHTISKQGJZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)20(33)30-15-5-6-28-19-17(15)21(34)31(10-29-19)9-11-3-1-2-4-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,28,30,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 525.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 163301033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).