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

C25H28ClN3O2 — CID 162438658

IUPAC2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
SMILESCC(C)c1cnc2c(c1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C25H28ClN3O2/c1-14(2)16-9-17-13-29(21(30)20(17)28-12-16)22-24(3,4)23(25(22,5)6)31-18-8-7-15(11-27)19(26)10-18/h7-10,12,14,22-23H,13H2,1-6H3
InChIKeyNHIAMYCWRFAAEP-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.57
Rot. Bonds4

About 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

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 (PubChem CID 162438658) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
PubChem CID162438658
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
SMILESCC(C)c1cnc2c(c1)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C25H28ClN3O2/c1-14(2)16-9-17-13-29(21(30)20(17)28-12-16)22-24(3,4)23(25(22,5)6)31-18-8-7-15(11-27)19(26)10-18/h7-10,12,14,22-23H,13H2,1-6H3
InChIKeyNHIAMYCWRFAAEP-UHFFFAOYSA-N
XLogP5.57
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnc2c(c1)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-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile?
The InChIKey is NHIAMYCWRFAAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-14(2)16-9-17-13-29(21(30)20(17)28-12-16)22-24(3,4)23(25(22,5)6)31-18-8-7-15(11-27)19(26)10-18/h7-10,12,14,22-23H,13H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 437.97 g/mol, XLogP of 5.57, 4 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-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 162438658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).