N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide

C31H32N6O3S — CID 69002694

About N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide

N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69002694) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
• PubChem CID: 69002694
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)Nc1cc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)ccc1C=Cc1n[nH]c2ccccc12
• InChI: InChI=1S/C31H32N6O3S/c1-20-12-18-41-28(20)29(38)33-27-19-22(9-8-21(27)10-11-25-23-5-2-3-6-24(23)34-35-25)30(39)36-14-16-37(17-15-36)31(40)26-7-4-13-32-26/h2-3,5-6,8-12,18-19,26,32H,4,7,13-17H2,1H3,(H,33,38)(H,34,35)
• InChIKey: XFDBXOKKGZTCEE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide (CID 69002694) is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(C(=O)N2CCN(C(=O)C3CCCN3)CC2)ccc1C=Cc1n[nH]c2ccccc12.

What is the InChIKey of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?

The InChIKey is XFDBXOKKGZTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-20-12-18-41-28(20)29(38)33-27-19-22(9-8-21(27)10-11-25-23-5-2-3-6-24(23)34-35-25)30(39)36-14-16-37(17-15-36)31(40)26-7-4-13-32-26/h2-3,5-6,8-12,18-19,26,32H,4,7,13-17H2,1H3,(H,33,38)(H,34,35).

What are the key properties of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?

N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69002694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).