[(3S,4S)-1-[3-chloro-7-(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

C23H22ClF5N6O — CID 139319501

IUPAC[(3S,4S)-1-[3-chloro-7-(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
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22ClF5N6O/c1-12-10-33(19-15-3-2-13(20(25)26)8-17(15)30-9-16(19)24)5-4-14(12)21(36)34-6-7-35-18(11-34)31-32-22(35)23(27,28)29/h2-3,8-9,12,14,20H,4-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyOKEQFCOSSANVDR-OCCSQVGLSA-N
MW528.91 g/mol
LogP4.94
Rot. Bonds3

About [(3S,4S)-1-[3-chloro-7-(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

[(3S,4S)-1-[3-chloro-7-(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 (PubChem CID 139319501) has the molecular formula C23H22ClF5N6O and a molecular weight of 528.91 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(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.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(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
PubChem CID139319501
Molecular FormulaC23H22ClF5N6O
Molecular Weight528.91 g/mol
Exact Mass528.15
IUPAC Name[(3S,4S)-1-[3-chloro-7-(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
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22ClF5N6O/c1-12-10-33(19-15-3-2-13(20(25)26)8-17(15)30-9-16(19)24)5-4-14(12)21(36)34-6-7-35-18(11-34)31-32-22(35)23(27,28)29/h2-3,8-9,12,14,20H,4-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyOKEQFCOSSANVDR-OCCSQVGLSA-N
XLogP4.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-[3-chloro-7-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-7-(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?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(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 139319501) is [(3S,4S)-1-[3-chloro-7-(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.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(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?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(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 is C[C@@H]1CN(c2c(Cl)cnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(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?
The InChIKey is OKEQFCOSSANVDR-OCCSQVGLSA-N. The full InChI is InChI=1S/C23H22ClF5N6O/c1-12-10-33(19-15-3-2-13(20(25)26)8-17(15)30-9-16(19)24)5-4-14(12)21(36)34-6-7-35-18(11-34)31-32-22(35)23(27,28)29/h2-3,8-9,12,14,20H,4-7,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(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?
[(3S,4S)-1-[3-chloro-7-(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 has a molecular weight of 528.91 g/mol, XLogP of 4.94, 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-(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 is sourced from PubChem (CID 139319501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).