(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H23F4N5O — CID 118974226

IUPAC(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(C3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H23F4N5O/c23-15-4-7-19(27-11-15)29-21(32)31-16-8-9-30(12-16)18-6-5-17(28-20(18)31)13-2-1-3-14(10-13)22(24,25)26/h4-7,11,13-14,16H,1-3,8-10,12H2,(H,27,29,32)/t13?,14?,16-/m0/s1
InChIKeyWVBOBSFKGJLEJT-XUJLQICISA-N
MW449.45 g/mol
LogP5.08
Rot. Bonds2

About (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974226) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974226
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(C3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H23F4N5O/c23-15-4-7-19(27-11-15)29-21(32)31-16-8-9-30(12-16)18-6-5-17(28-20(18)31)13-2-1-3-14(10-13)22(24,25)26/h4-7,11,13-14,16H,1-3,8-10,12H2,(H,27,29,32)/t13?,14?,16-/m0/s1
InChIKeyWVBOBSFKGJLEJT-XUJLQICISA-N
XLogP5.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 123239643
(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969157
8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824770
(9S)-5-(3-cyclopropylpropanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158577779
(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352387
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
(9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
CID 161009381
(9R)-N-pyrimidin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437407
8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824668
(9S)-N-[5-(methylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 160735950
1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 99601286
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974226) is (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccc(F)cn1)N1c2nc(C3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WVBOBSFKGJLEJT-XUJLQICISA-N. The full InChI is InChI=1S/C22H23F4N5O/c23-15-4-7-19(27-11-15)29-21(32)31-16-8-9-30(12-16)18-6-5-17(28-20(18)31)13-2-1-3-14(10-13)22(24,25)26/h4-7,11,13-14,16H,1-3,8-10,12H2,(H,27,29,32)/t13?,14?,16-/m0/s1.
What are the key properties of (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).