(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C22H19F3N6O — CID 118968980

IUPAC(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)15-4-1-3-14(11-15)17-6-7-18-20(28-17)31(16-5-2-10-30(18)12-16)21(32)29-19-8-9-26-13-27-19/h1,3-4,6-9,11,13,16H,2,5,10,12H2,(H,26,27,29,32)/t16-/m0/s1
InChIKeyJRCLEOJSEUFWPD-INIZCTEOSA-N
MW440.43 g/mol
LogP4.58
Rot. Bonds2

About (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968980) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968980
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)15-4-1-3-14(11-15)17-6-7-18-20(28-17)31(16-5-2-10-30(18)12-16)21(32)29-19-8-9-26-13-27-19/h1,3-4,6-9,11,13,16H,2,5,10,12H2,(H,26,27,29,32)/t16-/m0/s1
InChIKeyJRCLEOJSEUFWPD-INIZCTEOSA-N
XLogP4.58
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355
N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124781
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969061
(9S)-N-[4-(1,2,4-triazol-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969378
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974490
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867

Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968980) is (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is JRCLEOJSEUFWPD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)15-4-1-3-14(11-15)17-6-7-18-20(28-17)31(16-5-2-10-30(18)12-16)21(32)29-19-8-9-26-13-27-19/h1,3-4,6-9,11,13,16H,2,5,10,12H2,(H,26,27,29,32)/t16-/m0/s1.
What are the key properties of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).