(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

C21H24F3N7O — CID 130437407

IUPAC(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
SMILESO=C(Nc1ncccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)14-4-1-11-30(12-14)17-7-6-16-18(27-17)31(15-5-2-10-29(16)13-15)20(32)28-19-25-8-3-9-26-19/h3,6-9,14-15H,1-2,4-5,10-13H2,(H,25,26,28,32)/t14?,15-/m1/s1
InChIKeyILYKYMUJOMNHCY-YSSOQSIOSA-N
MW447.47 g/mol
LogP3.67
Rot. Bonds2

About (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

(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 (PubChem CID 130437407) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130437407
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name(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
SMILESO=C(Nc1ncccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2
InChIInChI=1S/C21H24F3N7O/c22-21(23,24)14-4-1-11-30(12-14)17-7-6-16-18(27-17)31(15-5-2-10-29(16)13-15)20(32)28-19-25-8-3-9-26-19/h3,6-9,14-15H,1-2,4-5,10-13H2,(H,25,26,28,32)/t14?,15-/m1/s1
InChIKeyILYKYMUJOMNHCY-YSSOQSIOSA-N
XLogP3.67
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-N-(4,5-dimethyl-1,3-thiazol-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 118974373
(6R)-N-pyridin-2-yl-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974556
(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 153196751
(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974559
(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 158130436
(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158229199
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
(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
5-(6-piperidin-1-yl-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107292
N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130436616
N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118132958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ncccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is ILYKYMUJOMNHCY-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H24F3N7O/c22-21(23,24)14-4-1-11-30(12-14)17-7-6-16-18(27-17)31(15-5-2-10-29(16)13-15)20(32)28-19-25-8-3-9-26-19/h3,6-9,14-15H,1-2,4-5,10-13H2,(H,25,26,28,32)/t14?,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130437407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).