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

C26H25N5O2S — CID 68997006

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

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997006) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
• PubChem CID: 68997006
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)Nc1cc(C(=O)N2CC[C@@H](N)C2)ccc1C=Cc1n[nH]c2ccccc12
• InChI: InChI=1S/C26H25N5O2S/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)/t19-/m1/s1
• InChIKey: ZGBNTXURQFAFOB-LJQANCHMSA-N
• XLogP: 4.53
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 68997006) is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

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

The canonical SMILES for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(C(=O)N2CC[C@@H](N)C2)ccc1C=Cc1n[nH]c2ccccc12.

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

The InChIKey is ZGBNTXURQFAFOB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25N5O2S/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)/t19-/m1/s1.

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

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).