3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

C26H35ClFN5O3S — CID 167844742

About 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 167844742) has the molecular formula C26H35ClFN5O3S and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
• PubChem CID: 167844742
• Molecular Formula: C26H35ClFN5O3S
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.21
• IUPAC Name: 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
• SMILES: Cn1nc(C2CC3CC(O)(CSCCN4CCOCC4)C[C@H]3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
• InChI: InChI=1S/C26H35ClFN5O3S/c1-32-24(29)22(25(34)30-19-2-3-21(28)20(27)12-19)23(31-32)16-10-17-13-26(35,14-18(17)11-16)15-37-9-6-33-4-7-36-8-5-33/h2-3,12,16-18,35H,4-11,13-15,29H2,1H3,(H,30,34)/t16?,17-,18?,26?/m1/s1
• InChIKey: OYFWEIZJGJYAGT-PBJOCHAJSA-N
• XLogP: 3.75
• TPSA: 105.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 167844742) is 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

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

The canonical SMILES for 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(O)(CSCCN4CCOCC4)C[C@H]3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.

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

The InChIKey is OYFWEIZJGJYAGT-PBJOCHAJSA-N. The full InChI is InChI=1S/C26H35ClFN5O3S/c1-32-24(29)22(25(34)30-19-2-3-21(28)20(27)12-19)23(31-32)16-10-17-13-26(35,14-18(17)11-16)15-37-9-6-33-4-7-36-8-5-33/h2-3,12,16-18,35H,4-11,13-15,29H2,1H3,(H,30,34)/t16?,17-,18?,26?/m1/s1.

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

3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 552.12 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR)-5-hydroxy-5-(2-morpholin-4-ylethylsulfanylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167844742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).