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

C17H18F3N5O — CID 126928601

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(c3nccc(C(F)(F)F)n3)C1)CCCC2
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-5-6-21-16(22-14)24-8-11(9-24)10-25-15(26)7-12-3-1-2-4-13(12)23-25/h5-7,11H,1-4,8-10H2
InChIKeyLQRJPOWMNRTLOF-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.07
Rot. Bonds3

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

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126928601) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126928601
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(c3nccc(C(F)(F)F)n3)C1)CCCC2
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-5-6-21-16(22-14)24-8-11(9-24)10-25-15(26)7-12-3-1-2-4-13(12)23-25/h5-7,11H,1-4,8-10H2
InChIKeyLQRJPOWMNRTLOF-UHFFFAOYSA-N
XLogP2.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.07
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]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126928601) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CN(c3nccc(C(F)(F)F)n3)C1)CCCC2.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is LQRJPOWMNRTLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)14-5-6-21-16(22-14)24-8-11(9-24)10-25-15(26)7-12-3-1-2-4-13(12)23-25/h5-7,11H,1-4,8-10H2.
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 365.36 g/mol, XLogP of 2.07, 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]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126928601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).