1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one

C23H21F3N4O — CID 70823061

IUPAC1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
SMILESCN1c2cc(-n3ccc(-c4ccc(C(F)(F)F)cn4)cc3=O)ccc2C2CCNCC21
InChIInChI=1S/C23H21F3N4O/c1-29-20-11-16(3-4-17(20)18-6-8-27-13-21(18)29)30-9-7-14(10-22(30)31)19-5-2-15(12-28-19)23(24,25)26/h2-5,7,9-12,18,21,27H,6,8,13H2,1H3
InChIKeyCRJNVZKHSXCUDV-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.81
Rot. Bonds2

About 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one

1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one (PubChem CID 70823061) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
PubChem CID70823061
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
SMILESCN1c2cc(-n3ccc(-c4ccc(C(F)(F)F)cn4)cc3=O)ccc2C2CCNCC21
InChIInChI=1S/C23H21F3N4O/c1-29-20-11-16(3-4-17(20)18-6-8-27-13-21(18)29)30-9-7-14(10-22(30)31)19-5-2-15(12-28-19)23(24,25)26/h2-5,7,9-12,18,21,27H,6,8,13H2,1H3
InChIKeyCRJNVZKHSXCUDV-UHFFFAOYSA-N
XLogP3.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one with MolForge

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Related Compounds

1-(5-methyl-2-propanoyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 70823196
1-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one
CID 70823052
1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 163425163
1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
CID 67971044
tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721514
2-methyl-8-[[(3S)-pyrrolidin-3-yl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one
CID 170320260
2-pyrrolidin-3-yl-5-(trifluoromethyl)pyridine;hydrochloride
CID 171371651
2-(3-tert-butylphenyl)-5-(trifluoromethyl)pyridine
CID 58432818
4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one
CID 90207399
tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 66873953
2-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine
CID 70985275
(2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 158179661

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The IUPAC name of 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one (CID 70823061) is 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one is CN1c2cc(-n3ccc(-c4ccc(C(F)(F)F)cn4)cc3=O)ccc2C2CCNCC21.
What is the InChIKey of 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The InChIKey is CRJNVZKHSXCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-29-20-11-16(3-4-17(20)18-6-8-27-13-21(18)29)30-9-7-14(10-22(30)31)19-5-2-15(12-28-19)23(24,25)26/h2-5,7,9-12,18,21,27H,6,8,13H2,1H3.
What are the key properties of 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one has a molecular weight of 426.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 70823061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).