1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride

C21H17ClF3N5O — CID 67970370

IUPAC1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccn2c3c(nc2c1)CCNC3
InChIInChI=1S/C21H16F3N5O.ClH/c22-21(23,24)18-2-1-14(11-26-18)13-4-7-28(20(30)9-13)15-5-8-29-17-12-25-6-3-16(17)27-19(29)10-15;/h1-2,4-5,7-11,25H,3,6,12H2;1H
InChIKeyJDJOAZWRLAYVRR-UHFFFAOYSA-N
MW447.85 g/mol
LogP3.63
Rot. Bonds2

About 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride

1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride (PubChem CID 67970370) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
PubChem CID67970370
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccn2c3c(nc2c1)CCNC3
InChIInChI=1S/C21H16F3N5O.ClH/c22-21(23,24)18-2-1-14(11-26-18)13-4-7-28(20(30)9-13)15-5-8-29-17-12-25-6-3-16(17)27-19(29)10-15;/h1-2,4-5,7-11,25H,3,6,12H2;1H
InChIKeyJDJOAZWRLAYVRR-UHFFFAOYSA-N
XLogP3.63
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride with MolForge

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Related Compounds

1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one
CID 67988859
1-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
CID 70823054
1-(8-ethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
CID 162562317
1-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
CID 66608743
1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
CID 158657887
1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride
CID 66603269
6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one
CID 12001469
tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 86721498
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
4-(4-methoxyphenyl)-1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride
CID 68657559
4-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[3-(1-propylazetidin-3-yl)-1H-indol-6-yl]pyridin-2-one
CID 143869724
3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 170327994

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride (CID 67970370) is 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccn2c3c(nc2c1)CCNC3.
What is the InChIKey of 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
The InChIKey is JDJOAZWRLAYVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.ClH/c22-21(23,24)18-2-1-14(11-26-18)13-4-7-28(20(30)9-13)15-5-8-29-17-12-25-6-3-16(17)27-19(29)10-15;/h1-2,4-5,7-11,25H,3,6,12H2;1H.
What are the key properties of 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride?
1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride has a molecular weight of 447.85 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 67970370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).