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

C19H22F3N5O — CID 126935741

IUPAC2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3cc(C(F)(F)F)ncn3)CC1)CCCC2
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-10-17(24-11-23-16)25-13-5-7-14(8-6-13)27-18(28)9-12-3-1-2-4-15(12)26-27/h9-11,13-14H,1-8H2,(H,23,24,25)
InChIKeyNKFYRVYXRPOSAF-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.53
Rot. Bonds3

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

2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126935741) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126935741
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3cc(C(F)(F)F)ncn3)CC1)CCCC2
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)16-10-17(24-11-23-16)25-13-5-7-14(8-6-13)27-18(28)9-12-3-1-2-4-15(12)26-27/h9-11,13-14H,1-8H2,(H,23,24,25)
InChIKeyNKFYRVYXRPOSAF-UHFFFAOYSA-N
XLogP3.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126935741) is 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1C1CCC(Nc3cc(C(F)(F)F)ncn3)CC1)CCCC2.
What is the InChIKey of 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is NKFYRVYXRPOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-19(21,22)16-10-17(24-11-23-16)25-13-5-7-14(8-6-13)27-18(28)9-12-3-1-2-4-15(12)26-27/h9-11,13-14H,1-8H2,(H,23,24,25).
What are the key properties of 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 393.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126935741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).