(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C22H19F3N8O2 — CID 118120176

IUPAC(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccncc1)n2C
InChIInChI=1S/C22H19F3N8O2/c1-31-18(13-5-7-26-8-6-13)14(17-19(31)27-12-28-20(17)35-2)3-4-16(34)32-9-10-33-15(11-32)29-30-21(33)22(23,24)25/h3-8,12H,9-11H2,1-2H3/b4-3+
InChIKeySTVWFECZKMWBKZ-ONEGZZNKSA-N
MW484.44 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 118120176) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID118120176
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccncc1)n2C
InChIInChI=1S/C22H19F3N8O2/c1-31-18(13-5-7-26-8-6-13)14(17-19(31)27-12-28-20(17)35-2)3-4-16(34)32-9-10-33-15(11-32)29-30-21(33)22(23,24)25/h3-8,12H,9-11H2,1-2H3/b4-3+
InChIKeySTVWFECZKMWBKZ-ONEGZZNKSA-N
XLogP2.70
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 118120176) is (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccncc1)n2C.
What is the InChIKey of (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is STVWFECZKMWBKZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-31-18(13-5-7-26-8-6-13)14(17-19(31)27-12-28-20(17)35-2)3-4-16(34)32-9-10-33-15(11-32)29-30-21(33)22(23,24)25/h3-8,12H,9-11H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
(E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 484.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-7-methyl-6-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).