N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C26H29ClF3N7 — CID 153265798

IUPACN-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCC=C1C2CN(C3=CNNC(Cl)=C3)CC2C1Nc1nc2n(n1)CCCCC2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29ClF3N7/c1-2-18-20-13-36(17-11-22(27)34-31-12-17)14-21(20)23(18)32-25-33-24-19(8-3-4-9-37(24)35-25)15-6-5-7-16(10-15)26(28,29)30/h2,5-7,10-12,19-21,23,31,34H,3-4,8-9,13-14H2,1H3,(H,32,35)
InChIKeyWWDMWIUWVVAEPY-UHFFFAOYSA-N
MW532.01 g/mol
LogP4.93
Rot. Bonds4

About N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 153265798) has the molecular formula C26H29ClF3N7 and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID153265798
Molecular FormulaC26H29ClF3N7
Molecular Weight532.01 g/mol
Exact Mass531.21
IUPAC NameN-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCC=C1C2CN(C3=CNNC(Cl)=C3)CC2C1Nc1nc2n(n1)CCCCC2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H29ClF3N7/c1-2-18-20-13-36(17-11-22(27)34-31-12-17)14-21(20)23(18)32-25-33-24-19(8-3-4-9-37(24)35-25)15-6-5-7-16(10-15)26(28,29)30/h2,5-7,10-12,19-21,23,31,34H,3-4,8-9,13-14H2,1H3,(H,32,35)
InChIKeyWWDMWIUWVVAEPY-UHFFFAOYSA-N
XLogP4.93
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Related Compounds

(9R)-N-[(1S,5R)-3-(6-chloropyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488621
(9S)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488658
9-(4-chlorophenyl)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488725
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488635
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674339
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(1S,5R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674243
8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 126674244
8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398034
3-amino-1-[(4R,5S)-4-[[8-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-7-azatricyclo[3.3.0.01,3]octan-7-yl]but-2-ene-1-thione
CID 163928798
(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 166896486
2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839057
8-[3,5-bis(trifluoromethyl)phenyl]-N-(2-methoxy-1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 87375746

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 153265798) is N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is CC=C1C2CN(C3=CNNC(Cl)=C3)CC2C1Nc1nc2n(n1)CCCCC2c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is WWDMWIUWVVAEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7/c1-2-18-20-13-36(17-11-22(27)34-31-12-17)14-21(20)23(18)32-25-33-24-19(8-3-4-9-37(24)35-25)15-6-5-7-16(10-15)26(28,29)30/h2,5-7,10-12,19-21,23,31,34H,3-4,8-9,13-14H2,1H3,(H,32,35).
What are the key properties of N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 532.01 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-1,2-dihydropyridazin-4-yl)-7-ethylidene-3-azabicyclo[3.2.0]heptan-6-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 153265798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).