N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride

C26H26ClN5O2S — CID 69002631

About N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride

N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride (PubChem CID 69002631) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
• PubChem CID: 69002631
• Molecular Formula: C26H26ClN5O2S
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
• SMILES: Cc1ccsc1C(=O)Nc1cc(C(=O)N2CCC(N)C2)ccc1/C=C/c1n[nH]c2ccccc12.Cl
• InChI: InChI=1S/C26H25N5O2S.ClH/c1-16-11-13-34-24(16)25(32)28-23-14-18(26(33)31-12-10-19(27)15-31)7-6-17(23)8-9-22-20-4-2-3-5-21(20)29-30-22;/h2-9,11,13-14,19H,10,12,15,27H2,1H3,(H,28,32)(H,29,30);1H/b9-8+
• InChIKey: CPIBMTPTJOKQRU-HRNDJLQDSA-N
• XLogP: 4.95
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride (CID 69002631) is N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride is Cc1ccsc1C(=O)Nc1cc(C(=O)N2CCC(N)C2)ccc1/C=C/c1n[nH]c2ccccc12.Cl.

What is the InChIKey of N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The InChIKey is CPIBMTPTJOKQRU-HRNDJLQDSA-N. The full InChI is InChI=1S/C26H25N5O2S.ClH/c1-16-11-13-34-24(16)25(32)28-23-14-18(26(33)31-12-10-19(27)15-31)7-6-17(23)8-9-22-20-4-2-3-5-21(20)29-30-22;/h2-9,11,13-14,19H,10,12,15,27H2,1H3,(H,28,32)(H,29,30);1H/b9-8+;.

What are the key properties of N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride has a molecular weight of 508.05 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 69002631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).