2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

About 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 58317715) has the molecular formula C24H33ClFN3O5 and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID	58317715
Molecular Formula	C24H33ClFN3O5
Molecular Weight	498.00 g/mol
Exact Mass	497.21
IUPAC Name	2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILES	CC(C)COC(=O)N1Cc2c(F)c(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)nc(Cl)c2C1=O
InChI	InChI=1S/C24H33ClFN3O5/c1-13(2)12-33-23(32)29-11-15-18(22(29)31)20(25)28-21(19(15)26)27-16-9-7-6-8-14(16)10-17(30)34-24(3,4)5/h13-14,16H,6-12H2,1-5H3,(H,27,28)/t14-,16-/m1/s1
InChIKey	DHFXSEPSGYOFBI-GDBMZVCRSA-N
XLogP	5.32
TPSA	97.83 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 58317715) is 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)COC(=O)N1Cc2c(F)c(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)nc(Cl)c2C1=O.

What is the InChIKey of 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is DHFXSEPSGYOFBI-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H33ClFN3O5/c1-13(2)12-33-23(32)29-11-15-18(22(29)31)20(25)28-21(19(15)26)27-16-9-7-6-8-14(16)10-17(30)34-24(3,4)5/h13-14,16H,6-12H2,1-5H3,(H,27,28)/t14-,16-/m1/s1.

What are the key properties of 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 498.00 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 58317715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).