N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide

C23H28F2N6O2S — CID 70894155

About N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide

N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 70894155) has the molecular formula C23H28F2N6O2S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 70894155
• Molecular Formula: C23H28F2N6O2S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
• SMILES: CN(C)CCCN(Cc1ccc(C(=O)NC2=CSCC2N)nc1)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H28F2N6O2S/c1-30(2)8-3-9-31(23(33)28-16-5-6-17(24)18(25)10-16)12-15-4-7-20(27-11-15)22(32)29-21-14-34-13-19(21)26/h4-7,10-11,14,19H,3,8-9,12-13,26H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: GBZXYNRFBRWFGM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 103.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide (CID 70894155) is N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide is CN(C)CCCN(Cc1ccc(C(=O)NC2=CSCC2N)nc1)C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is GBZXYNRFBRWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2S/c1-30(2)8-3-9-31(23(33)28-16-5-6-17(24)18(25)10-16)12-15-4-7-20(27-11-15)22(32)29-21-14-34-13-19(21)26/h4-7,10-11,14,19H,3,8-9,12-13,26H2,1-2H3,(H,28,33)(H,29,32).

What are the key properties of N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide?

N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,3-dihydrothiophen-4-yl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 70894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).