(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C38H34F6N10O — CID 157456291

IUPAC(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cncc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O.C16H15F3N4/c23-22(24,25)15-10-14(11-26-12-15)17-6-7-18-20(28-17)31(16-4-3-9-30(18)13-16)21(32)29-19-5-1-2-8-27-19;17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h1-2,5-8,10-12,16H,3-4,9,13H2,(H,27,29,32);3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t16-;12-/m00/s1
InChIKeyBTJUIJGYOPNCQR-UPABHRTGSA-N
MW760.75 g/mol
LogP8.14
Rot. Bonds3

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

(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 157456291) has the molecular formula C38H34F6N10O and a molecular weight of 760.75 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID157456291
Molecular FormulaC38H34F6N10O
Molecular Weight760.75 g/mol
Exact Mass760.28
IUPAC Name(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cncc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H19F3N6O.C16H15F3N4/c23-22(24,25)15-10-14(11-26-12-15)17-6-7-18-20(28-17)31(16-4-3-9-30(18)13-16)21(32)29-19-5-1-2-8-27-19;17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h1-2,5-8,10-12,16H,3-4,9,13H2,(H,27,29,32);3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t16-;12-/m00/s1
InChIKeyBTJUIJGYOPNCQR-UPABHRTGSA-N
XLogP8.14
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.75
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene with MolForge

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Launch Full Analysis

Related Compounds

7-[3-(Trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)-pyridin-2-yl]-1,5-naphthyridin-4-amine
CID 46203540
7-[6-(dimethylamino)-3-pyridinyl]-N-[[(2R)-1-methylpiperazin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 66554658
7-[6-(dimethylamino)-3-pyridinyl]-N-[[(2S)-1-methylpiperazin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 68290083
N-[(5,5-difluoropiperidin-3-yl)methyl]-7-[6-(dimethylamino)pyridin-3-yl]pyrido[3,4-b]pyrazin-5-amine
CID 68310172
1-(Isoquinolin-4-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71237137
1-((2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-3-(quinolin-3-yl)urea
CID 71237213
2-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-1,7-naphthyridin-5-amine
CID 46204201
N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-[6-(dimethylamino)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine
CID 155527985
N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]-7-[6-(dimethylamino)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine
CID 155556737
4-(4-Methyl-6-(4-(trifluoromethyl)pyridin-2-ylamino)-2,3'-bipyridin-6'-ylamino)piperidine-1-carboxamide
CID 70983707
9-(6-aminopyridin-3-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71528752
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(quinolin-4-yl)piperazine-1-carboxamide
CID 73671366

Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 157456291) is (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1cncc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is BTJUIJGYOPNCQR-UPABHRTGSA-N. The full InChI is InChI=1S/C22H19F3N6O.C16H15F3N4/c23-22(24,25)15-10-14(11-26-12-15)17-6-7-18-20(28-17)31(16-4-3-9-30(18)13-16)21(32)29-19-5-1-2-8-27-19;17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h1-2,5-8,10-12,16H,3-4,9,13H2,(H,27,29,32);3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t16-;12-/m00/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 760.75 g/mol, XLogP of 8.14, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 157456291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).