(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C27H24F3N5O2 — CID 118974529

IUPAC(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(C2=CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)19-4-1-3-18(15-19)22-7-8-23-25(32-22)35(20-9-12-34(23)16-20)26(36)33-24-6-2-5-21(31-24)17-10-13-37-14-11-17/h1-8,10,15,20H,9,11-14,16H2,(H,31,33,36)/t20-/m0/s1
InChIKeyWTCPPEHQBWVTSK-FQEVSTJZSA-N
MW507.52 g/mol
LogP5.60
Rot. Bonds3

About (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974529) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974529
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(C2=CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)19-4-1-3-18(15-19)22-7-8-23-25(32-22)35(20-9-12-34(23)16-20)26(36)33-24-6-2-5-21(31-24)17-10-13-37-14-11-17/h1-8,10,15,20H,9,11-14,16H2,(H,31,33,36)/t20-/m0/s1
InChIKeyWTCPPEHQBWVTSK-FQEVSTJZSA-N
XLogP5.60
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-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

(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974490
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124781
(9S)-N-[4-(1,2,4-triazol-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969378
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107016
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106989

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974529) is (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-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-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccc(C2=CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WTCPPEHQBWVTSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c28-27(29,30)19-4-1-3-18(15-19)22-7-8-23-25(32-22)35(20-9-12-34(23)16-20)26(36)33-24-6-2-5-21(31-24)17-10-13-37-14-11-17/h1-8,10,15,20H,9,11-14,16H2,(H,31,33,36)/t20-/m0/s1.
What are the key properties of (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).