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

C39H44F6N12O — CID 158113539

IUPACpyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)C1CCN(c2ccc3c(n2)N[C@H]2CCN3C2)C1.Nc1ccccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H21F3N6O.C14H17F3N4.C5H6N2/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16;15-14(16,17)9-3-5-21(7-9)12-2-1-11-13(19-12)18-10-4-6-20(11)8-10;6-5-3-1-2-4-7-5/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30);1-2,9-10H,3-8H2,(H,18,19);1-4H,(H2,6,7)/t13?,14-;9?,10-;/m00./s1
InChIKeyFQSNVRUZDRHFHG-VHPNQOGLSA-N
MW810.85 g/mol
LogP6.63
Rot. Bonds3

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

pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 158113539) has the molecular formula C39H44F6N12O and a molecular weight of 810.85 g/mol. Its IUPAC name is pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Namepyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID158113539
Molecular FormulaC39H44F6N12O
Molecular Weight810.85 g/mol
Exact Mass810.37
IUPAC Namepyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESFC(F)(F)C1CCN(c2ccc3c(n2)N[C@H]2CCN3C2)C1.Nc1ccccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H21F3N6O.C14H17F3N4.C5H6N2/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16;15-14(16,17)9-3-5-21(7-9)12-2-1-11-13(19-12)18-10-4-6-20(11)8-10;6-5-3-1-2-4-7-5/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30);1-2,9-10H,3-8H2,(H,18,19);1-4H,(H2,6,7)/t13?,14-;9?,10-;/m00./s1
InChIKeyFQSNVRUZDRHFHG-VHPNQOGLSA-N
XLogP6.63
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(4S)-N-(5-fluoropyridin-2-yl)-7-(2-(3-(trifluoromethyl)pyrrolidin-1-yl)pyridin-4-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117698437
(9S)-N-pyridin-3-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698599
(4S)-N-(pyridin-2-yl)-7-((R)-2-(trifluoromethyl)pyrrolidin-1-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106979
(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106996
(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106998
(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106999
(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107079
(4S)-N-(pyrazin-2-yl)-7-(4-(trifluoromethyl)piperidin-1-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107141
(4S)-N-(pyridin-2-yl)-7-((S)-2-(trifluoromethyl)pyrrolidin-1-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107155
(9S)-N-pyridin-2-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107159
(4S)-N-(pyridin-2-yl)-7-(4-(trifluoromethyl) piperidin-1-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107176
(4S)-N-(pyridin-2-yl)-7-(3-(trifluoromethyl)pyrrolidin-1-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107219

Frequently Asked Questions

What is the IUPAC name of pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 158113539) is pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)C1CCN(c2ccc3c(n2)N[C@H]2CCN3C2)C1.Nc1ccccn1.O=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FQSNVRUZDRHFHG-VHPNQOGLSA-N. The full InChI is InChI=1S/C20H21F3N6O.C14H17F3N4.C5H6N2/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16;15-14(16,17)9-3-5-21(7-9)12-2-1-11-13(19-12)18-10-4-6-20(11)8-10;6-5-3-1-2-4-7-5/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30);1-2,9-10H,3-8H2,(H,18,19);1-4H,(H2,6,7)/t13?,14-;9?,10-;/m00./s1.
What are the key properties of pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 810.85 g/mol, XLogP of 6.63, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-amine;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 158113539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).