7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C23H24ClFN6O — CID 70297589

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccncc3F)C2=O)CC1
InChIInChI=1S/C23H24ClFN6O/c24-16-3-1-2-15(12-16)23(14-26)7-4-17(5-8-23)30-10-11-31-20(28-29-21(31)22(30)32)18-6-9-27-13-19(18)25/h1-3,6,9,12-13,17H,4-5,7-8,10-11,14,26H2
InChIKeyJCKOUZKHDFLBAC-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.43
Rot. Bonds4

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 70297589) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID70297589
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccncc3F)C2=O)CC1
InChIInChI=1S/C23H24ClFN6O/c24-16-3-1-2-15(12-16)23(14-26)7-4-17(5-8-23)30-10-11-31-20(28-29-21(31)22(30)32)18-6-9-27-13-19(18)25/h1-3,6,9,12-13,17H,4-5,7-8,10-11,14,26H2
InChIKeyJCKOUZKHDFLBAC-UHFFFAOYSA-N
XLogP3.43
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 70297589) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccncc3F)C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is JCKOUZKHDFLBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c24-16-3-1-2-15(12-16)23(14-26)7-4-17(5-8-23)30-10-11-31-20(28-29-21(31)22(30)32)18-6-9-27-13-19(18)25/h1-3,6,9,12-13,17H,4-5,7-8,10-11,14,26H2.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 454.94 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluoro-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 70297589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).