N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C42H46FN5O4S — CID 123491516

About N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123491516) has the molecular formula C42H46FN5O4S and a molecular weight of 735.93 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123491516
• Molecular Formula: C42H46FN5O4S
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.33
• IUPAC Name: N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NSc3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C42H46FN5O4S/c1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-14-33(45-53-37-19-17-36(18-20-37)52-35-15-12-32(43)13-16-35)26-38(40)41(50)47-27-31-11-9-8-10-30(31)25-34(47)28-49/h8-21,24,26,34,45,49H,4-7,22-23,25,27-28H2,1-3H3
• InChIKey: MMKXJCCDDXVFIZ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123491516) is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NSc3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MMKXJCCDDXVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FN5O4S/c1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-14-33(45-53-37-19-17-36(18-20-37)52-35-15-12-32(43)13-16-35)26-38(40)41(50)47-27-31-11-9-8-10-30(31)25-34(47)28-49/h8-21,24,26,34,45,49H,4-7,22-23,25,27-28H2,1-3H3.

What are the key properties of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 735.93 g/mol, XLogP of 8.83, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfanylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).