2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one

C24H28F3N5O2 — CID 123721690

IUPAC2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one
SMILESC=CC=C(C=CC)C(OC)(C(=O)N1CCCC2C1CCN2c1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C24H28F3N5O2/c1-4-7-16(8-5-2)23(34-3,24(25,26)27)22(33)32-13-6-9-18-19(32)11-14-31(18)21-17-10-12-28-20(17)29-15-30-21/h4-5,7-8,10,12,15,18-19H,1,6,9,11,13-14H2,2-3H3,(H,28,29,30)
InChIKeyUBOGVXCIZIADLS-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.16
Rot. Bonds6

About 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one

2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one (PubChem CID 123721690) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one.

Molecular Properties

Compound Name2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one
PubChem CID123721690
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one
SMILESC=CC=C(C=CC)C(OC)(C(=O)N1CCCC2C1CCN2c1ncnc2[nH]ccc12)C(F)(F)F
InChIInChI=1S/C24H28F3N5O2/c1-4-7-16(8-5-2)23(34-3,24(25,26)27)22(33)32-13-6-9-18-19(32)11-14-31(18)21-17-10-12-28-20(17)29-15-30-21/h4-5,7-8,10,12,15,18-19H,1,6,9,11,13-14H2,2-3H3,(H,28,29,30)
InChIKeyUBOGVXCIZIADLS-UHFFFAOYSA-N
XLogP4.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
CID 56967447
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
CID 56967143
[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
CID 56967258
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid
CID 137357984
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133328
1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone
CID 123372533
molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 159556744

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one?
The IUPAC name of 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one (CID 123721690) is 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one.
What is the SMILES notation for 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one?
The canonical SMILES for 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one is C=CC=C(C=CC)C(OC)(C(=O)N1CCCC2C1CCN2c1ncnc2[nH]ccc12)C(F)(F)F.
What is the InChIKey of 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one?
The InChIKey is UBOGVXCIZIADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-4-7-16(8-5-2)23(34-3,24(25,26)27)22(33)32-13-6-9-18-19(32)11-14-31(18)21-17-10-12-28-20(17)29-15-30-21/h4-5,7-8,10,12,15,18-19H,1,6,9,11,13-14H2,2-3H3,(H,28,29,30).
What are the key properties of 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one?
2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one has a molecular weight of 475.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one is sourced from PubChem (CID 123721690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).