4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

C11H10ClF3N2O — CID 164810416

IUPAC4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(Cl)n1)C(=O)N(C(C)C(F)(F)F)C2
InChIInChI=1S/C11H10ClF3N2O/c1-5-3-7-4-17(6(2)11(13,14)15)10(18)8(7)9(12)16-5/h3,6H,4H2,1-2H3
InChIKeyYHCJVMWYGYFKDA-UHFFFAOYSA-N
MW278.66 g/mol
LogP2.95
Rot. Bonds1

About 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 164810416) has the molecular formula C11H10ClF3N2O and a molecular weight of 278.66 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID164810416
Molecular FormulaC11H10ClF3N2O
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC Name4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(Cl)n1)C(=O)N(C(C)C(F)(F)F)C2
InChIInChI=1S/C11H10ClF3N2O/c1-5-3-7-4-17(6(2)11(13,14)15)10(18)8(7)9(12)16-5/h3,6H,4H2,1-2H3
InChIKeyYHCJVMWYGYFKDA-UHFFFAOYSA-N
XLogP2.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 164810416) is 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1cc2c(c(Cl)n1)C(=O)N(C(C)C(F)(F)F)C2.
What is the InChIKey of 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is YHCJVMWYGYFKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O/c1-5-3-7-4-17(6(2)11(13,14)15)10(18)8(7)9(12)16-5/h3,6H,4H2,1-2H3.
What are the key properties of 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 278.66 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 164810416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).