[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone

C29H24F3N7O2 — CID 70228507

IUPAC[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone
SMILESCOc1nc(-c2nc3n(n2)CCN(C(=O)c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H24F3N7O2/c1-18-16-37(17-33-18)23-13-12-22(34-27(23)41-2)25-35-26-24(19-8-10-21(11-9-19)29(30,31)32)38(14-15-39(26)36-25)28(40)20-6-4-3-5-7-20/h3-13,16-17,24H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyJVNTVGIARDJFHZ-DEOSSOPVSA-N
MW559.55 g/mol
LogP5.11
Rot. Bonds5

About [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone

[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone (PubChem CID 70228507) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone
PubChem CID70228507
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone
SMILESCOc1nc(-c2nc3n(n2)CCN(C(=O)c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H24F3N7O2/c1-18-16-37(17-33-18)23-13-12-22(34-27(23)41-2)25-35-26-24(19-8-10-21(11-9-19)29(30,31)32)38(14-15-39(26)36-25)28(40)20-6-4-3-5-7-20/h3-13,16-17,24H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyJVNTVGIARDJFHZ-DEOSSOPVSA-N
XLogP5.11
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone?
The IUPAC name of [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone (CID 70228507) is [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone.
What is the SMILES notation for [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone?
The canonical SMILES for [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone is COc1nc(-c2nc3n(n2)CCN(C(=O)c2ccccc2)[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone?
The InChIKey is JVNTVGIARDJFHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-18-16-37(17-33-18)23-13-12-22(34-27(23)41-2)25-35-26-24(19-8-10-21(11-9-19)29(30,31)32)38(14-15-39(26)36-25)28(40)20-6-4-3-5-7-20/h3-13,16-17,24H,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone?
[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone has a molecular weight of 559.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-phenylmethanone is sourced from PubChem (CID 70228507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).