(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid

About (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid

(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid (PubChem CID 11979129) has the molecular formula C24H25ClFN5O5S and a molecular weight of 550.01 g/mol. Its IUPAC name is (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid.

Molecular Properties

Compound Name	(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid
PubChem CID	11979129
Molecular Formula	C24H25ClFN5O5S
Molecular Weight	550.01 g/mol
Exact Mass	549.12
IUPAC Name	(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid
SMILES	CN[C@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1CNC(=O)c1ccc(Cl)s1.O=CO
InChI	InChI=1S/C23H23ClFN5O3S.CH2O2/c1-26-18-13-29(12-14(18)11-27-22(32)19-7-8-20(24)34-19)23(33)28-17-6-5-15(10-16(17)25)30-9-3-2-4-21(30)31;2-1-3/h2-10,14,18,26H,11-13H2,1H3,(H,27,32)(H,28,33);1H,(H,2,3)/t14?,18-;/m0./s1
InChIKey	SLXLMCBJTPVMQT-XYGCWZSBSA-N
XLogP	2.87
TPSA	132.77 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid?

The IUPAC name of (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid (CID 11979129) is (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid.

What is the SMILES notation for (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid?

The canonical SMILES for (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid is CN[C@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1CNC(=O)c1ccc(Cl)s1.O=CO.

What is the InChIKey of (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid?

The InChIKey is SLXLMCBJTPVMQT-XYGCWZSBSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S.CH2O2/c1-26-18-13-29(12-14(18)11-27-22(32)19-7-8-20(24)34-19)23(33)28-17-6-5-15(10-16(17)25)30-9-3-2-4-21(30)31;2-1-3/h2-10,14,18,26H,11-13H2,1H3,(H,27,32)(H,28,33);1H,(H,2,3)/t14?,18-;/m0./s1.

What are the key properties of (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid?

(4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid has a molecular weight of 550.01 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(methylamino)pyrrolidine-1-carboxamide;formic acid is sourced from PubChem (CID 11979129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).