[(3S,4S)-1-(3-chloro-8-fluoro-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

C23H23ClF4N6O2 — CID 134276030

IUPAC[(3S,4S)-1-(3-chloro-8-fluoro-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)cnc2c1F
InChIInChI=1S/C23H23ClF4N6O2/c1-12-10-32(20-14-3-4-16(36-2)18(25)19(14)29-9-15(20)24)6-5-13(12)21(35)33-7-8-34-17(11-33)30-31-22(34)23(26,27)28/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyVZPOANCXWXHYHN-OLZOCXBDSA-N
MW526.92 g/mol
LogP4.15
Rot. Bonds3

About [(3S,4S)-1-(3-chloro-8-fluoro-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-8-fluoro-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 134276030) has the molecular formula C23H23ClF4N6O2 and a molecular weight of 526.92 g/mol. Its IUPAC name is [(3S,4S)-1-(3-chloro-8-fluoro-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-8-fluoro-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 CID134276030
Molecular FormulaC23H23ClF4N6O2
Molecular Weight526.92 g/mol
Exact Mass526.15
IUPAC Name[(3S,4S)-1-(3-chloro-8-fluoro-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)cnc2c1F
InChIInChI=1S/C23H23ClF4N6O2/c1-12-10-32(20-14-3-4-16(36-2)18(25)19(14)29-9-15(20)24)6-5-13(12)21(35)33-7-8-34-17(11-33)30-31-22(34)23(26,27)28/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyVZPOANCXWXHYHN-OLZOCXBDSA-N
XLogP4.15
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-(3-chloro-8-fluoro-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-8-fluoro-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-8-fluoro-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 134276030) is [(3S,4S)-1-(3-chloro-8-fluoro-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-8-fluoro-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-8-fluoro-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)cnc2c1F.
What is the InChIKey of [(3S,4S)-1-(3-chloro-8-fluoro-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 VZPOANCXWXHYHN-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H23ClF4N6O2/c1-12-10-32(20-14-3-4-16(36-2)18(25)19(14)29-9-15(20)24)6-5-13(12)21(35)33-7-8-34-17(11-33)30-31-22(34)23(26,27)28/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-chloro-8-fluoro-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-8-fluoro-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 526.92 g/mol, XLogP of 4.15, 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-8-fluoro-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 134276030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).