N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide

C27H24N7OS+ — CID 123138221

About N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide

N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide (PubChem CID 123138221) has the molecular formula C27H24N7OS+ and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 123138221
• Molecular Formula: C27H24N7OS+
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.18
• IUPAC Name: N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2ccc3c(c2)C(c2nc4c(-c5ccsc5)cncc4[nH]2)=N[N+]3(C)C)c1
• InChI: InChI=1S/C27H23N7OS/c1-4-24(35)30-19-9-18(11-28-12-19)16-5-6-23-20(10-16)26(33-34(23,2)3)27-31-22-14-29-13-21(25(22)32-27)17-7-8-36-15-17/h5-15H,4H2,1-3H3,(H-,29,30,31,32,33,35)/p+1
• InChIKey: ZGNMGDRSSQQOJQ-UHFFFAOYSA-O
• XLogP: 5.43
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide (CID 123138221) is N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2ccc3c(c2)C(c2nc4c(-c5ccsc5)cncc4[nH]2)=N[N+]3(C)C)c1.

What is the InChIKey of N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide?

The InChIKey is ZGNMGDRSSQQOJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N7OS/c1-4-24(35)30-19-9-18(11-28-12-19)16-5-6-23-20(10-16)26(33-34(23,2)3)27-31-22-14-29-13-21(25(22)32-27)17-7-8-36-15-17/h5-15H,4H2,1-3H3,(H-,29,30,31,32,33,35)/p+1.

What are the key properties of N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide?

N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide has a molecular weight of 494.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1,1-dimethyl-3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)indazol-1-ium-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 123138221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).