(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C38H32F6N8O — CID 158408445

IUPAC(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H18F3N5O.C16H14F3N3/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-8,10,12,16H,9,11,13H2,(H,26,28,31);1-5,8,12H,6-7,9H2,(H,20,21)/t16-;12-/m00/s1
InChIKeyGYZMEHANKIXSQN-UPABHRTGSA-N
MW730.72 g/mol
LogP8.56
Rot. Bonds3

About (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 158408445) has the molecular formula C38H32F6N8O and a molecular weight of 730.72 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID158408445
Molecular FormulaC38H32F6N8O
Molecular Weight730.72 g/mol
Exact Mass730.26
IUPAC Name(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H18F3N5O.C16H14F3N3/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-8,10,12,16H,9,11,13H2,(H,26,28,31);1-5,8,12H,6-7,9H2,(H,20,21)/t16-;12-/m00/s1
InChIKeyGYZMEHANKIXSQN-UPABHRTGSA-N
XLogP8.56
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

N-((6S,9R)-6-(2,3-difluorophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11541560
1-methyl-N-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 53233342
N-(5-methylpyridin-3-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 53233782
N-(5-fluoropyridin-3-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 53233881
[3-[[1-(6-fluoropyridin-2-yl)piperidin-4-yl]amino]pyrrolidin-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 59764707
N-(3-imidazol-1-ylpropyl)-6-phenyl-2-pyridin-2-ylpyrimidin-4-amine;N-(3-imidazol-1-ylpropyl)-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 68719530
3-methyl-9-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71572931
N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86280502
(9R)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292996
(9R)-N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86292999
(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293380
(9S)-N-(5-fluoropyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293383

Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 158408445) is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is GYZMEHANKIXSQN-UPABHRTGSA-N. The full InChI is InChI=1S/C22H18F3N5O.C16H14F3N3/c23-22(24,25)15-5-3-4-14(12-15)17-7-8-18-20(27-17)30(16-9-11-29(18)13-16)21(31)28-19-6-1-2-10-26-19;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12/h1-8,10,12,16H,9,11,13H2,(H,26,28,31);1-5,8,12H,6-7,9H2,(H,20,21)/t16-;12-/m00/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 730.72 g/mol, XLogP of 8.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 158408445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).