N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

C25H23F3N4O — CID 130436991

IUPACN-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3C3CCCC32)c1
InChIInChI=1S/C25H23F3N4O/c1-14-11-15(2)29-22(12-14)31-24(33)32-21-8-4-7-18(21)19-9-10-20(30-23(19)32)16-5-3-6-17(13-16)25(26,27)28/h3,5-6,9-13,18,21H,4,7-8H2,1-2H3,(H,29,31,33)
InChIKeyXIXLWRMFPWFVPU-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.47
Rot. Bonds2

About N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (PubChem CID 130436991) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
PubChem CID130436991
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3C3CCCC32)c1
InChIInChI=1S/C25H23F3N4O/c1-14-11-15(2)29-22(12-14)31-24(33)32-21-8-4-7-18(21)19-9-10-20(30-23(19)32)16-5-3-6-17(13-16)25(26,27)28/h3,5-6,9-13,18,21H,4,7-8H2,1-2H3,(H,29,31,33)
InChIKeyXIXLWRMFPWFVPU-UHFFFAOYSA-N
XLogP6.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 53233781
10-(5-chloro-3-pyridinyl)-N-pyrazin-2-yl-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130437286
(6R)-N-(6-methoxypyrimidin-4-yl)-10-[3-(trifluoromethyl)phenyl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974231
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
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
(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
(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675865
10-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130437267
N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132992
(4S)-N-(4,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 123330169
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (CID 130436991) is N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is Cc1cc(C)nc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3C3CCCC32)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The InChIKey is XIXLWRMFPWFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-14-11-15(2)29-22(12-14)31-24(33)32-21-8-4-7-18(21)19-9-10-20(30-23(19)32)16-5-3-6-17(13-16)25(26,27)28/h3,5-6,9-13,18,21H,4,7-8H2,1-2H3,(H,29,31,33).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is sourced from PubChem (CID 130436991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).