(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C28H23ClF6N8O2 — CID 138637179

IUPAC(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C28H23ClF6N8O2/c1-41-14-36-11-21(41)26(44,16-5-6-37-20(10-16)27(30,31)32)15-3-4-19-17(9-15)23(29)18(24(38-19)45-2)12-42-7-8-43-22(13-42)39-40-25(43)28(33,34)35/h3-6,9-11,14,44H,7-8,12-13H2,1-2H3/t26-/m0/s1
InChIKeyUPHDBMJFPPJWSH-SANMLTNESA-N
MW652.99 g/mol
LogP4.95
Rot. Bonds6

About (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138637179) has the molecular formula C28H23ClF6N8O2 and a molecular weight of 652.99 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID138637179
Molecular FormulaC28H23ClF6N8O2
Molecular Weight652.99 g/mol
Exact Mass652.15
IUPAC Name(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C28H23ClF6N8O2/c1-41-14-36-11-21(41)26(44,16-5-6-37-20(10-16)27(30,31)32)15-3-4-19-17(9-15)23(29)18(24(38-19)45-2)12-42-7-8-43-22(13-42)39-40-25(43)28(33,34)35/h3-6,9-11,14,44H,7-8,12-13H2,1-2H3/t26-/m0/s1
InChIKeyUPHDBMJFPPJWSH-SANMLTNESA-N
XLogP4.95
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.99
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138637179) is (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is UPHDBMJFPPJWSH-SANMLTNESA-N. The full InChI is InChI=1S/C28H23ClF6N8O2/c1-41-14-36-11-21(41)26(44,16-5-6-37-20(10-16)27(30,31)32)15-3-4-19-17(9-15)23(29)18(24(38-19)45-2)12-42-7-8-43-22(13-42)39-40-25(43)28(33,34)35/h3-6,9-11,14,44H,7-8,12-13H2,1-2H3/t26-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
(S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 652.99 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).