1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C18H12ClF4N3O — CID 162533553

IUPAC1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(C2CC(F)C2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H12ClF4N3O/c19-12-3-1-2-4-13(12)26-16-11(5-6-14(24-16)18(21,22)23)15(25-17(26)27)9-7-10(20)8-9/h1-6,9-10H,7-8H2
InChIKeyOQKGCWSLLMPVKQ-UHFFFAOYSA-N
MW397.76 g/mol
LogP4.67
Rot. Bonds2

About 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 162533553) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID162533553
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(C2CC(F)C2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H12ClF4N3O/c19-12-3-1-2-4-13(12)26-16-11(5-6-14(24-16)18(21,22)23)15(25-17(26)27)9-7-10(20)8-9/h1-6,9-10H,7-8H2
InChIKeyOQKGCWSLLMPVKQ-UHFFFAOYSA-N
XLogP4.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 162533553) is 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(C2CC(F)C2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is OQKGCWSLLMPVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c19-12-3-1-2-4-13(12)26-16-11(5-6-14(24-16)18(21,22)23)15(25-17(26)27)9-7-10(20)8-9/h1-6,9-10H,7-8H2.
What are the key properties of 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 397.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(3-fluorocyclobutyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 162533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).