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

C22H19ClF3N5O — CID 67971044

IUPAC1-(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
SMILESCl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CNCC2
InChIInChI=1S/C22H18F3N5O.ClH/c1-29-18-6-8-26-12-16(18)15-3-5-19(28-21(15)29)30-9-7-13(10-20(30)31)17-4-2-14(11-27-17)22(23,24)25;/h2-5,7,9-11,26H,6,8,12H2,1H3;1H
InChIKeyJBSFDAOLNZWZKF-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.87
Rot. Bonds2

About 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

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 (PubChem CID 67971044) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID67971044
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name1-(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
SMILESCl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CNCC2
InChIInChI=1S/C22H18F3N5O.ClH/c1-29-18-6-8-26-12-16(18)15-3-5-19(28-21(15)29)30-9-7-13(10-20(30)31)17-4-2-14(11-27-17)22(23,24)25;/h2-5,7,9-11,26H,6,8,12H2,1H3;1H
InChIKeyJBSFDAOLNZWZKF-UHFFFAOYSA-N
XLogP3.87
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CNCC2.
What is the InChIKey of 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?
The InChIKey is JBSFDAOLNZWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O.ClH/c1-29-18-6-8-26-12-16(18)15-3-5-19(28-21(15)29)30-9-7-13(10-20(30)31)17-4-2-14(11-27-17)22(23,24)25;/h2-5,7,9-11,26H,6,8,12H2,1H3;1H.
What are the key properties of 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?
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 has a molecular weight of 461.88 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67971044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).