(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

C25H23F3N6O2 — CID 118120178

IUPAC(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(c(C(F)(F)F)nn3C)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C25H23F3N6O2/c1-32-21(15-7-5-4-6-8-15)16(20-23(32)29-14-30-24(20)36-3)9-10-19(35)34-12-11-18-17(13-34)22(25(26,27)28)31-33(18)2/h4-10,14H,11-13H2,1-3H3/b10-9+
InChIKeyLHUCPDPYFBXVPD-MDZDMXLPSA-N
MW496.49 g/mol
LogP3.99
Rot. Bonds4

About (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 118120178) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID118120178
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(c(C(F)(F)F)nn3C)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C25H23F3N6O2/c1-32-21(15-7-5-4-6-8-15)16(20-23(32)29-14-30-24(20)36-3)9-10-19(35)34-12-11-18-17(13-34)22(25(26,27)28)31-33(18)2/h4-10,14H,11-13H2,1-3H3/b10-9+
InChIKeyLHUCPDPYFBXVPD-MDZDMXLPSA-N
XLogP3.99
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
CID 118120353
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 144850971
(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 144850974
(E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118120188
methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate
CID 118120259
(E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118120266
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 24906269
tert-butyl 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800083
(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
CID 73214273
2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580531
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066625
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (CID 118120178) is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(c(C(F)(F)F)nn3C)C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is LHUCPDPYFBXVPD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-32-21(15-7-5-4-6-8-15)16(20-23(32)29-14-30-24(20)36-3)9-10-19(35)34-12-11-18-17(13-34)22(25(26,27)28)31-33(18)2/h4-10,14H,11-13H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 496.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118120178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).