[(3S,4S)-1-(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;hydrochloride

C25H28ClF3N6O — CID 155557403

IUPAC[(3S,4S)-1-(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;hydrochloride
SMILESC[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl
InChIInChI=1S/C25H27F3N6O.ClH/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyAVIWTGNUKYDCKS-CFILVAQYSA-N
MW520.99 g/mol
LogP4.65
Rot. Bonds3

About [(3S,4S)-1-(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;hydrochloride

[(3S,4S)-1-(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;hydrochloride (PubChem CID 155557403) has the molecular formula C25H28ClF3N6O and a molecular weight of 520.99 g/mol. Its IUPAC name is [(3S,4S)-1-(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;hydrochloride.

Molecular Properties

Compound Name[(3S,4S)-1-(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;hydrochloride
PubChem CID155557403
Molecular FormulaC25H28ClF3N6O
Molecular Weight520.99 g/mol
Exact Mass520.20
IUPAC Name[(3S,4S)-1-(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;hydrochloride
SMILESC[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl
InChIInChI=1S/C25H27F3N6O.ClH/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyAVIWTGNUKYDCKS-CFILVAQYSA-N
XLogP4.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-(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;hydrochloride with MolForge

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Related Compounds

7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
3-chloro-N-ethyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxamide
CID 134264971
[(3S,4S)-1-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134265434
[(3S,4S)-3-methyl-1-(7-phenylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276017
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-methylquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276024
[(3S,4S)-1-[3-chloro-7-(1,1-difluoroethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276043
[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276060
[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276084
[(3S,4S)-1-(3-chloro-8-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276085
[(3S,4S)-1-(3-chloro-7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276087
[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276088
[(3S,4S)-1-[3-chloro-7-(trifluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276089

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(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;hydrochloride?
The IUPAC name of [(3S,4S)-1-(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;hydrochloride (CID 155557403) is [(3S,4S)-1-(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;hydrochloride.
What is the SMILES notation for [(3S,4S)-1-(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;hydrochloride?
The canonical SMILES for [(3S,4S)-1-(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;hydrochloride is C[C@@H]1CN(c2ccnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.Cl.
What is the InChIKey of [(3S,4S)-1-(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;hydrochloride?
The InChIKey is AVIWTGNUKYDCKS-CFILVAQYSA-N. The full InChI is InChI=1S/C25H27F3N6O.ClH/c1-15-13-32(21-6-8-29-20-12-17(16-2-3-16)4-5-19(20)21)9-7-18(15)23(35)33-10-11-34-22(14-33)30-31-24(34)25(26,27)28;/h4-6,8,12,15-16,18H,2-3,7,9-11,13-14H2,1H3;1H/t15-,18+;/m1./s1.
What are the key properties of [(3S,4S)-1-(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;hydrochloride?
[(3S,4S)-1-(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;hydrochloride has a molecular weight of 520.99 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(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;hydrochloride is sourced from PubChem (CID 155557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).