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

C25H26ClF3N6O — CID 134276110

IUPAC[(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H26ClF3N6O/c1-14-12-33(22-18-5-4-16(15-2-3-15)10-20(18)30-11-19(22)26)7-6-17(14)23(36)34-8-9-35-21(13-34)31-32-24(35)25(27,28)29/h4-5,10-11,14-15,17H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyMHUOGHRAGQJDCS-PBHICJAKSA-N
MW518.97 g/mol
LogP4.88
Rot. Bonds3

About [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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-cyclopropylquinolin-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 134276110) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276110
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Name[(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H26ClF3N6O/c1-14-12-33(22-18-5-4-16(15-2-3-15)10-20(18)30-11-19(22)26)7-6-17(14)23(36)34-8-9-35-21(13-34)31-32-24(35)25(27,28)29/h4-5,10-11,14-15,17H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyMHUOGHRAGQJDCS-PBHICJAKSA-N
XLogP4.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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-cyclopropylquinolin-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-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276110) is [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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-cyclopropylquinolin-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-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(Cl)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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 MHUOGHRAGQJDCS-PBHICJAKSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-14-12-33(22-18-5-4-16(15-2-3-15)10-20(18)30-11-19(22)26)7-6-17(14)23(36)34-8-9-35-21(13-34)31-32-24(35)25(27,28)29/h4-5,10-11,14-15,17H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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-cyclopropylquinolin-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 518.97 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3-chloro-7-cyclopropylquinolin-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 134276110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).