5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

C24H25ClFN5O3S — CID 58748231

About 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58748231) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 58748231
• Molecular Formula: C24H25ClFN5O3S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.14
• IUPAC Name: 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: CN(C)C1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H25ClFN5O3S/c1-29(2)19-13-30(12-18(19)28-24(34)20-8-9-21(25)35-20)14-22(32)27-17-7-6-15(11-16(17)26)31-10-4-3-5-23(31)33/h3-11,18-19H,12-14H2,1-2H3,(H,27,32)(H,28,34)/t18-,19?/m0/s1
• InChIKey: GKAPDWWIYOQDKD-OYKVQYDMSA-N
• XLogP: 2.67
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 58748231) is 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is CN(C)C1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is GKAPDWWIYOQDKD-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-29(2)19-13-30(12-18(19)28-24(34)20-8-9-21(25)35-20)14-22(32)27-17-7-6-15(11-16(17)26)31-10-4-3-5-23(31)33/h3-11,18-19H,12-14H2,1-2H3,(H,27,32)(H,28,34)/t18-,19?/m0/s1.

What are the key properties of 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?

5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58748231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).