N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide

C31H30N6O2S — CID 67113207

About N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide

N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide (PubChem CID 67113207) has the molecular formula C31H30N6O2S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
• PubChem CID: 67113207
• Molecular Formula: C31H30N6O2S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
• SMILES: CN(C)C1CCN(c2ccc(C(=O)Nc3ccc(-n4ncc5cc(NC(=O)c6cccs6)ccc54)cc3)cc2)C1
• InChI: InChI=1S/C31H30N6O2S/c1-35(2)27-15-16-36(20-27)25-10-5-21(6-11-25)30(38)33-23-7-12-26(13-8-23)37-28-14-9-24(18-22(28)19-32-37)34-31(39)29-4-3-17-40-29/h3-14,17-19,27H,15-16,20H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: LYQNHUSOJBVWKN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide (CID 67113207) is N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide is CN(C)C1CCN(c2ccc(C(=O)Nc3ccc(-n4ncc5cc(NC(=O)c6cccs6)ccc54)cc3)cc2)C1.

What is the InChIKey of N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?

The InChIKey is LYQNHUSOJBVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2S/c1-35(2)27-15-16-36(20-27)25-10-5-21(6-11-25)30(38)33-23-7-12-26(13-8-23)37-28-14-9-24(18-22(28)19-32-37)34-31(39)29-4-3-17-40-29/h3-14,17-19,27H,15-16,20H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide?

N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide has a molecular weight of 550.69 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).