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

C18H14ClF3N4O — CID 149227941

IUPAC1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H14ClF3N4O/c19-12-5-1-2-6-13(12)26-16-11(7-8-14(23-16)18(20,21)22)15(24-17(26)27)25-9-3-4-10-25/h1-2,5-8H,3-4,9-10H2
InChIKeyXJSWVQIUQPZWLE-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.05
Rot. Bonds2

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

1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 149227941) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID149227941
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H14ClF3N4O/c19-12-5-1-2-6-13(12)26-16-11(7-8-14(23-16)18(20,21)22)15(24-17(26)27)25-9-3-4-10-25/h1-2,5-8H,3-4,9-10H2
InChIKeyXJSWVQIUQPZWLE-UHFFFAOYSA-N
XLogP4.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 149227941) is 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(N2CCCC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is XJSWVQIUQPZWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-12-5-1-2-6-13(12)26-16-11(7-8-14(23-16)18(20,21)22)15(24-17(26)27)25-9-3-4-10-25/h1-2,5-8H,3-4,9-10H2.
What are the key properties of 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 394.78 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-pyrrolidin-1-yl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 149227941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).