2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one

C17H18F3N5O2 — CID 126939500

IUPAC2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-6-21-16(23-14)22-12-8-27-9-13(12)25-15(26)7-10-3-1-2-4-11(10)24-25/h5-7,12-13H,1-4,8-9H2,(H,21,22,23)
InChIKeyYLIZMYWYRPFDLF-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126939500) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126939500
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-6-21-16(23-14)22-12-8-27-9-13(12)25-15(26)7-10-3-1-2-4-11(10)24-25/h5-7,12-13H,1-4,8-9H2,(H,21,22,23)
InChIKeyYLIZMYWYRPFDLF-UHFFFAOYSA-N
XLogP1.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

2-(2-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126914865
2-({1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl}methyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126924755
2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl}methyl)-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126925107
6-Methyl-2-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2,3-dihydropyridazin-3-one
CID 126934691
2-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
CID 126935384
2-(4-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126935711
2-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}cyclohexyl)-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126936019
2-(4-{[6-(trifluoromethyl)pyrimidin-4-yl]amino}cyclohexyl)-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126936053
2-{2-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethyl}-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
CID 126938052
2-{2-[2-({[4-(Trifluoromethyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethyl}-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126938239
2-{2-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)piperidin-1-yl]ethyl}-2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
CID 126938398
2-(4-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}oxolan-3-yl)-2,3-dihydropyridazin-3-one
CID 126938667

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126939500) is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1C1COCC1Nc1nccc(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is YLIZMYWYRPFDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-6-21-16(23-14)22-12-8-27-9-13(12)25-15(26)7-10-3-1-2-4-11(10)24-25/h5-7,12-13H,1-4,8-9H2,(H,21,22,23).
What are the key properties of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 381.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126939500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).