[4-chloro-2-methoxy-3-[(3-methyl-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

C28H26ClF3N8O2 — CID 118031295

IUPAC[4-chloro-2-methoxy-3-[(3-methyl-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(C)nnc2C1
InChIInChI=1S/C28H26ClF3N8O2/c1-16-36-37-24-14-39(8-9-40(16)24)13-20-25(29)19-10-17(4-5-21(19)35-26(20)42-3)27(41,23-12-33-15-38(23)2)18-6-7-34-22(11-18)28(30,31)32/h4-7,10-12,15,41H,8-9,13-14H2,1-3H3
InChIKeyIHSGKKDBSPGAIO-UHFFFAOYSA-N
MW599.02 g/mol
LogP4.24
Rot. Bonds6

About [4-chloro-2-methoxy-3-[(3-methyl-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

[4-chloro-2-methoxy-3-[(3-methyl-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 118031295) has the molecular formula C28H26ClF3N8O2 and a molecular weight of 599.02 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(3-methyl-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[4-chloro-2-methoxy-3-[(3-methyl-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 CID118031295
Molecular FormulaC28H26ClF3N8O2
Molecular Weight599.02 g/mol
Exact Mass598.18
IUPAC Name[4-chloro-2-methoxy-3-[(3-methyl-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(C)nnc2C1
InChIInChI=1S/C28H26ClF3N8O2/c1-16-36-37-24-14-39(8-9-40(16)24)13-20-25(29)19-10-17(4-5-21(19)35-26(20)42-3)27(41,23-12-33-15-38(23)2)18-6-7-34-22(11-18)28(30,31)32/h4-7,10-12,15,41H,8-9,13-14H2,1-3H3
InChIKeyIHSGKKDBSPGAIO-UHFFFAOYSA-N
XLogP4.24
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.02
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-chloro-2-methoxy-3-[(3-methyl-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 [4-chloro-2-methoxy-3-[(3-methyl-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 [4-chloro-2-methoxy-3-[(3-methyl-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 118031295) is [4-chloro-2-methoxy-3-[(3-methyl-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 [4-chloro-2-methoxy-3-[(3-methyl-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 [4-chloro-2-methoxy-3-[(3-methyl-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(C)nnc2C1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(3-methyl-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 IHSGKKDBSPGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N8O2/c1-16-36-37-24-14-39(8-9-40(16)24)13-20-25(29)19-10-17(4-5-21(19)35-26(20)42-3)27(41,23-12-33-15-38(23)2)18-6-7-34-22(11-18)28(30,31)32/h4-7,10-12,15,41H,8-9,13-14H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[(3-methyl-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?
[4-chloro-2-methoxy-3-[(3-methyl-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 599.02 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(3-methyl-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 118031295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).