N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

C26H25ClF3N5O2 — CID 170256327

About N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170256327) has the molecular formula C26H25ClF3N5O2 and a molecular weight of 531.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 170256327
• Molecular Formula: C26H25ClF3N5O2
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: Cn1cc(C#CC2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)c(C(F)F)n1
• InChI: InChI=1S/C26H25ClF3N5O2/c1-34-13-31-21(23(34)25(36)32-18-3-4-20(28)19(27)9-18)15-7-16-10-26(37,11-17(16)8-15)6-5-14-12-35(2)33-22(14)24(29)30/h3-4,9,12-13,15-17,24,37H,7-8,10-11H2,1-2H3,(H,32,36)
• InChIKey: QHXXPEGIIPYRKN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 84.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 170256327) is N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is Cn1cc(C#CC2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)c(C(F)F)n1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is QHXXPEGIIPYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2/c1-34-13-31-21(23(34)25(36)32-18-3-4-20(28)19(27)9-18)15-7-16-10-26(37,11-17(16)8-15)6-5-14-12-35(2)33-22(14)24(29)30/h3-4,9,12-13,15-17,24,37H,7-8,10-11H2,1-2H3,(H,32,36).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 531.97 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170256327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).