2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H20F3N5O — CID 126924755

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-7-8-22-17(23-15)25-9-3-5-13(25)11-26-16(27)10-12-4-1-2-6-14(12)24-26/h7-8,10,13H,1-6,9,11H2
InChIKeyPWRREDUMQMHVTC-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.60
Rot. Bonds3

About 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126924755) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126924755
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-7-8-22-17(23-15)25-9-3-5-13(25)11-26-16(27)10-12-4-1-2-6-14(12)24-26/h7-8,10,13H,1-6,9,11H2
InChIKeyPWRREDUMQMHVTC-UHFFFAOYSA-N
XLogP2.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126924755) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCCN1c1nccc(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is PWRREDUMQMHVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)15-7-8-22-17(23-15)25-9-3-5-13(25)11-26-16(27)10-12-4-1-2-6-14(12)24-26/h7-8,10,13H,1-6,9,11H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 379.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126924755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).