(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C30H29F2N3O4 — CID 154994252

IUPAC(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCOc1ccc(C/C=C2/C(=O)c3ccc(N4CCCc5cc(C(=O)N6CCC(F)(F)C6)[nH]c54)cc32)c(OC)c1
InChIInChI=1S/C30H29F2N3O4/c1-38-21-8-5-18(26(16-21)39-2)6-9-22-24-15-20(7-10-23(24)27(22)36)35-12-3-4-19-14-25(33-28(19)35)29(37)34-13-11-30(31,32)17-34/h5,7-10,14-16,33H,3-4,6,11-13,17H2,1-2H3/b22-9+
InChIKeyITLXJSQWVGAEFR-LSFURLLWSA-N
MW533.58 g/mol
LogP5.42
Rot. Bonds6

About (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 154994252) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID154994252
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Name(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCOc1ccc(C/C=C2/C(=O)c3ccc(N4CCCc5cc(C(=O)N6CCC(F)(F)C6)[nH]c54)cc32)c(OC)c1
InChIInChI=1S/C30H29F2N3O4/c1-38-21-8-5-18(26(16-21)39-2)6-9-22-24-15-20(7-10-23(24)27(22)36)35-12-3-4-19-14-25(33-28(19)35)29(37)34-13-11-30(31,32)17-34/h5,7-10,14-16,33H,3-4,6,11-13,17H2,1-2H3/b22-9+
InChIKeyITLXJSQWVGAEFR-LSFURLLWSA-N
XLogP5.42
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 154994252) is (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is COc1ccc(C/C=C2/C(=O)c3ccc(N4CCCc5cc(C(=O)N6CCC(F)(F)C6)[nH]c54)cc32)c(OC)c1.
What is the InChIKey of (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is ITLXJSQWVGAEFR-LSFURLLWSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-38-21-8-5-18(26(16-21)39-2)6-9-22-24-15-20(7-10-23(24)27(22)36)35-12-3-4-19-14-25(33-28(19)35)29(37)34-13-11-30(31,32)17-34/h5,7-10,14-16,33H,3-4,6,11-13,17H2,1-2H3/b22-9+.
What are the key properties of (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 533.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 154994252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).