1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C30H26F2N4O2 — CID 69055782

IUPAC1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)N3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H26F2N4O2/c1-19-17-20(2)34-30-28(19)25(18-33)26(11-12-27(37)35-13-15-38-16-14-35)36(30)29(21-3-7-23(31)8-4-21)22-5-9-24(32)10-6-22/h3-12,17,29H,13-16H2,1-2H3
InChIKeyIHLCCZRJNBOACN-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.31
Rot. Bonds5

About 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 69055782) has the molecular formula C30H26F2N4O2 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID69055782
Molecular FormulaC30H26F2N4O2
Molecular Weight512.56 g/mol
Exact Mass512.20
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)N3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H26F2N4O2/c1-19-17-20(2)34-30-28(19)25(18-33)26(11-12-27(37)35-13-15-38-16-14-35)36(30)29(21-3-7-23(31)8-4-21)22-5-9-24(32)10-6-22/h3-12,17,29H,13-16H2,1-2H3
InChIKeyIHLCCZRJNBOACN-UHFFFAOYSA-N
XLogP5.31
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 69055782) is 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(C)c2c(C#N)c(C=CC(=O)N3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is IHLCCZRJNBOACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O2/c1-19-17-20(2)34-30-28(19)25(18-33)26(11-12-27(37)35-13-15-38-16-14-35)36(30)29(21-3-7-23(31)8-4-21)22-5-9-24(32)10-6-22/h3-12,17,29H,13-16H2,1-2H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 512.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-(3-morpholin-4-yl-3-oxoprop-1-enyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 69055782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).