2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile

C25H24ClN3O2 — CID 155218643

IUPAC2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
SMILESCC#Cc1ccc2c(n1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C25H24ClN3O2/c1-6-7-16-9-11-18-20(28-16)14-29(21(18)30)22-24(2,3)23(25(22,4)5)31-17-10-8-15(13-27)19(26)12-17/h8-12,22-23H,14H2,1-5H3
InChIKeyPTVQXIRSRWSIQV-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.82
Rot. Bonds3

About 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile

2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile (PubChem CID 155218643) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
PubChem CID155218643
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
SMILESCC#Cc1ccc2c(n1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C25H24ClN3O2/c1-6-7-16-9-11-18-20(28-16)14-29(21(18)30)22-24(2,3)23(25(22,4)5)31-17-10-8-15(13-27)19(26)12-17/h8-12,22-23H,14H2,1-5H3
InChIKeyPTVQXIRSRWSIQV-UHFFFAOYSA-N
XLogP4.82
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155218973
2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219455
2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219107
4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 155219349
2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 166981002
4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 166981464
2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 169022594
tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155219285
2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 155218630
2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 155219427
2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 162438658
2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167417716

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile (CID 155218643) is 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile is CC#Cc1ccc2c(n1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O.
What is the InChIKey of 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile?
The InChIKey is PTVQXIRSRWSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-6-7-16-9-11-18-20(28-16)14-29(21(18)30)22-24(2,3)23(25(22,4)5)31-17-10-8-15(13-27)19(26)12-17/h8-12,22-23H,14H2,1-5H3.
What are the key properties of 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile?
2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile has a molecular weight of 433.94 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155218643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).