5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide

C25H30ClFN6O2 — CID 156897689

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

5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (PubChem CID 156897689) has the molecular formula C25H30ClFN6O2 and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
• PubChem CID: 156897689
• Molecular Formula: C25H30ClFN6O2
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
• SMILES: CC(C)n1nc(N)cc1C1(O)CC2CC(c3ncn(C)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
• InChI: InChI=1S/C25H30ClFN6O2/c1-13(2)33-20(9-21(28)31-33)25(35)10-15-6-14(7-16(15)11-25)22-23(32(3)12-29-22)24(34)30-17-4-5-19(27)18(26)8-17/h4-5,8-9,12-16,35H,6-7,10-11H2,1-3H3,(H2,28,31)(H,30,34)
• InChIKey: UMIXGCRWQPLZJX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 110.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (CID 156897689) is 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.

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

The canonical SMILES for 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is CC(C)n1nc(N)cc1C1(O)CC2CC(c3ncn(C)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1.

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

The InChIKey is UMIXGCRWQPLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O2/c1-13(2)33-20(9-21(28)31-33)25(35)10-15-6-14(7-16(15)11-25)22-23(32(3)12-29-22)24(34)30-17-4-5-19(27)18(26)8-17/h4-5,8-9,12-16,35H,6-7,10-11H2,1-3H3,(H2,28,31)(H,30,34).

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

5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 156897689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).