3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide

C30H22F4N6O2S — CID 172616294

About 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide

3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide (PubChem CID 172616294) has the molecular formula C30H22F4N6O2S and a molecular weight of 606.61 g/mol. Its IUPAC name is 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide
• PubChem CID: 172616294
• Molecular Formula: C30H22F4N6O2S
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.15
• IUPAC Name: 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide
• SMILES: O=C(NCc1ccn2ccnc2c1)c1ccc(SCc2ccn(C(=O)NCC(F)(F)F)n2)c(C#Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C30H22F4N6O2S/c31-24-6-2-20(3-7-24)1-4-22-16-23(28(41)36-17-21-9-12-39-14-11-35-27(39)15-21)5-8-26(22)43-18-25-10-13-40(38-25)29(42)37-19-30(32,33)34/h2-3,5-16H,17-19H2,(H,36,41)(H,37,42)
• InChIKey: HOZITBLFTYWHEZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide?

The IUPAC name of 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide (CID 172616294) is 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide.

What is the SMILES notation for 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide?

The canonical SMILES for 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide is O=C(NCc1ccn2ccnc2c1)c1ccc(SCc2ccn(C(=O)NCC(F)(F)F)n2)c(C#Cc2ccc(F)cc2)c1.

What is the InChIKey of 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide?

The InChIKey is HOZITBLFTYWHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N6O2S/c31-24-6-2-20(3-7-24)1-4-22-16-23(28(41)36-17-21-9-12-39-14-11-35-27(39)15-21)5-8-26(22)43-18-25-10-13-40(38-25)29(42)37-19-30(32,33)34/h2-3,5-16H,17-19H2,(H,36,41)(H,37,42).

What are the key properties of 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide?

3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide has a molecular weight of 606.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(4-fluorophenyl)ethynyl]-4-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoyl)phenyl]sulfanylmethyl]-N-(2,2,2-trifluoroethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 172616294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).