[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C23H24ClF3N6O2 — CID 134276105

IUPAC[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C23H24ClF3N6O2/c1-13-11-31(20-16-4-3-14(35-2)9-18(16)28-10-17(20)24)6-5-15(13)21(34)32-7-8-33-19(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyUOXMCHBMFZESQL-HIFRSBDPSA-N
MW508.93 g/mol
LogP4.01
Rot. Bonds3

About [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276105) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276105
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC Name[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C23H24ClF3N6O2/c1-13-11-31(20-16-4-3-14(35-2)9-18(16)28-10-17(20)24)6-5-15(13)21(34)32-7-8-33-19(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyUOXMCHBMFZESQL-HIFRSBDPSA-N
XLogP4.01
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276105) is [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.
What is the InChIKey of [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is UOXMCHBMFZESQL-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c1-13-11-31(20-16-4-3-14(35-2)9-18(16)28-10-17(20)24)6-5-15(13)21(34)32-7-8-33-19(12-32)29-30-22(33)23(25,26)27/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 508.93 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).