N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane

C23H22BrF3N6O — CID 145083790

IUPACN-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
SMILESCC.O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C21H16BrF3N6O.C2H6/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25;1-2/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32);1-2H3
InChIKeyPMPXRGQFLKLWJW-UHFFFAOYSA-N
MW535.37 g/mol
LogP5.98
Rot. Bonds2

About N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane

N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane (PubChem CID 145083790) has the molecular formula C23H22BrF3N6O and a molecular weight of 535.37 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
PubChem CID145083790
Molecular FormulaC23H22BrF3N6O
Molecular Weight535.37 g/mol
Exact Mass534.10
IUPAC NameN-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
SMILESCC.O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C21H16BrF3N6O.C2H6/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25;1-2/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32);1-2H3
InChIKeyPMPXRGQFLKLWJW-UHFFFAOYSA-N
XLogP5.98
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane with MolForge

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Related Compounds

1-(Isoquinolin-4-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71237137
1-((2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-3-(quinolin-3-yl)urea
CID 71237213
8-[6-(Dimethylamino)-3-pyridinyl]-3-methyl-1-piperidin-4-ylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379515
6'-[(3S)-3-aminopyrrolidin-1-yl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]-2,3'-bipyridin-6-amine
CID 86732001
1-[4-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 119099014
1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
CID 44536953
8-[6-(Dimethylamino)pyridin-3-yl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379574
N-[(3S)-1-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}-2,3'-bipyridin-6'-yl)pyrrolidin-3-yl]acetamide
CID 70982587
4-(4-Methyl-6-(4-(trifluoromethyl)pyridin-2-ylamino)-2,3'-bipyridin-6'-ylamino)piperidine-1-carboxamide
CID 70983707
9-(6-aminopyridin-3-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71528752
6-[5-(6-methyl-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305264
N-(5-(3-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimido[5,4-c][1,5]naphthyridin-9-yl)pyridin-2-yl)acetamide
CID 89589901

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The IUPAC name of N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane (CID 145083790) is N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The canonical SMILES for N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane is CC.O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The InChIKey is PMPXRGQFLKLWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N6O.C2H6/c22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25;1-2/h1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32);1-2H3.
What are the key properties of N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane has a molecular weight of 535.37 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane is sourced from PubChem (CID 145083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).