(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C85H80F10N26O4 — CID 159171067

IUPAC(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncnc2)[C@H]2CCCN3C2)ccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=C(Nc1cncc(F)c1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H18F4N6O.C21H18F3N7O.C21H23F3N6O.C21H21N7O/c23-14-9-15(11-27-10-14)29-21(33)32-16-2-1-7-31(12-16)18-4-3-17(30-20(18)32)13-5-6-28-19(8-13)22(24,25)26;22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15;22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;1-14-9-15(6-7-24-14)18-4-5-19-20(26-18)28(17-3-2-8-27(19)12-17)21(29)25-16-10-22-13-23-11-16/h3-6,8-11,16H,1-2,7,12H2,(H,29,33);3-4,6-10,12,16H,1-2,5,11H2,(H,28,32);1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,25,29)/t2*16-;14-,16-;17-/m0000/s1
InChIKeyKLRSTCUTTURDSD-QWTGVVHOSA-N
MW1719.73 g/mol
LogP15.98
Rot. Bonds8

About (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 159171067) has the molecular formula C85H80F10N26O4 and a molecular weight of 1719.73 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID159171067
Molecular FormulaC85H80F10N26O4
Molecular Weight1719.73 g/mol
Exact Mass1718.67
IUPAC Name(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncnc2)[C@H]2CCCN3C2)ccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=C(Nc1cncc(F)c1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C22H18F4N6O.C21H18F3N7O.C21H23F3N6O.C21H21N7O/c23-14-9-15(11-27-10-14)29-21(33)32-16-2-1-7-31(12-16)18-4-3-17(30-20(18)32)13-5-6-28-19(8-13)22(24,25)26;22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15;22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;1-14-9-15(6-7-24-14)18-4-5-19-20(26-18)28(17-3-2-8-27(19)12-17)21(29)25-16-10-22-13-23-11-16/h3-6,8-11,16H,1-2,7,12H2,(H,29,33);3-4,6-10,12,16H,1-2,5,11H2,(H,28,32);1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,25,29)/t2*16-;14-,16-;17-/m0000/s1
InChIKeyKLRSTCUTTURDSD-QWTGVVHOSA-N
XLogP15.98
TPSA313.13 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.73
LogP ≤ 515.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

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CID 71452326
3-Methyl-8-(6-methyl-3-pyridinyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379576
8-(2-Aminopyrimidin-5-yl)-3-methyl-1-piperidin-4-ylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 67348410
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(quinolin-4-yl)piperazine-1-carboxamide
CID 73671366
N-(5-(3-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimido[5,4-c][1,5]naphthyridin-9-yl)pyridin-2-yl)acetamide
CID 89589901
9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 89589921
(8aR)-7-[5-[(1S)-2,4,9,12-tetrazapentacyclo[10.7.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 176468838
4-[6-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25154327
4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide
CID 52938370
1-methyl-N-pyrimidin-4-yl-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 53233344
1-methyl-N-pyrimidin-5-yl-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 53233345
1-[4-[8-[6-Amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]propan-1-one
CID 56941766

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 159171067) is (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-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-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncnc2)[C@H]2CCCN3C2)ccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=C(Nc1cncc(F)c1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KLRSTCUTTURDSD-QWTGVVHOSA-N. The full InChI is InChI=1S/C22H18F4N6O.C21H18F3N7O.C21H23F3N6O.C21H21N7O/c23-14-9-15(11-27-10-14)29-21(33)32-16-2-1-7-31(12-16)18-4-3-17(30-20(18)32)13-5-6-28-19(8-13)22(24,25)26;22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15;22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;1-14-9-15(6-7-24-14)18-4-5-19-20(26-18)28(17-3-2-8-27(19)12-17)21(29)25-16-10-22-13-23-11-16/h3-6,8-11,16H,1-2,7,12H2,(H,29,33);3-4,6-10,12,16H,1-2,5,11H2,(H,28,32);1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,25,29)/t2*16-;14-,16-;17-/m0000/s1.
What are the key properties of (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1719.73 g/mol, XLogP of 15.98, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-3-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-5-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159171067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).