2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate

C28H25ClFN5O3 — CID 25226195

IUPAC2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCc1nc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C28H25ClFN5O3/c1-16-20(30)14-22-24(32-16)23(19-8-6-10-31-27(19)36)25(28(37)38-12-11-34(2)3)35(22)15-18-13-17-7-4-5-9-21(17)33-26(18)29/h4-10,13-14H,11-12,15H2,1-3H3,(H,31,36)
InChIKeyXBFFWFNHMJNXJV-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.81
Rot. Bonds7

About 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 25226195) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID25226195
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCc1nc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C28H25ClFN5O3/c1-16-20(30)14-22-24(32-16)23(19-8-6-10-31-27(19)36)25(28(37)38-12-11-34(2)3)35(22)15-18-13-17-7-4-5-9-21(17)33-26(18)29/h4-10,13-14H,11-12,15H2,1-3H3,(H,31,36)
InChIKeyXBFFWFNHMJNXJV-UHFFFAOYSA-N
XLogP4.81
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate (CID 25226195) is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate is Cc1nc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is XBFFWFNHMJNXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-16-20(30)14-22-24(32-16)23(19-8-6-10-31-27(19)36)25(28(37)38-12-11-34(2)3)35(22)15-18-13-17-7-4-5-9-21(17)33-26(18)29/h4-10,13-14H,11-12,15H2,1-3H3,(H,31,36).
What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate?
2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 533.99 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 25226195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).