4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C24H25BrN4OS — CID 24804298

About 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24804298) has the molecular formula C24H25BrN4OS and a molecular weight of 497.46 g/mol. Its IUPAC name is 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
• PubChem CID: 24804298
• Molecular Formula: C24H25BrN4OS
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.09
• IUPAC Name: 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
• SMILES: CC(C)NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
• InChI: InChI=1S/C24H25BrN4OS/c1-15(2)28-14-17(12-16-6-4-3-5-7-16)29-24(30)21-13-20(25)22(31-21)18-8-10-26-23-19(18)9-11-27-23/h3-11,13,15,17,28H,12,14H2,1-2H3,(H,26,27)(H,29,30)
• InChIKey: SVEQZZDCYHGRFD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The IUPAC name of 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24804298) is 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is CC(C)NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.

What is the InChIKey of 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The InChIKey is SVEQZZDCYHGRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4OS/c1-15(2)28-14-17(12-16-6-4-3-5-7-16)29-24(30)21-13-20(25)22(31-21)18-8-10-26-23-19(18)9-11-27-23/h3-11,13,15,17,28H,12,14H2,1-2H3,(H,26,27)(H,29,30).

What are the key properties of 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-phenyl-3-(propan-2-ylamino)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24804298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).