N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C35H42FN5O3Si — CID 137330871

About N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 137330871) has the molecular formula C35H42FN5O3Si and a molecular weight of 627.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 137330871
• Molecular Formula: C35H42FN5O3Si
• Molecular Weight: 627.84 g/mol
• Exact Mass: 627.30
• IUPAC Name: N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]c3ccccc3F)cc2C(=O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C35H42FN5O3Si/c1-4-6-18-39(19-7-5-2)35(44)30-20-24(3)41(37-30)31-17-16-27(38-45-32-15-11-10-14-29(32)36)22-28(31)34(43)40-23-26-13-9-8-12-25(26)21-33(40)42/h8-17,20,22,33,38,42H,4-7,18-19,21,23,45H2,1-3H3
• InChIKey: IOKNYNRWWLYQCS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.84
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 137330871) is N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[SiH2]c3ccccc3F)cc2C(=O)N2Cc3ccccc3CC2O)n1.

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

The InChIKey is IOKNYNRWWLYQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O3Si/c1-4-6-18-39(19-7-5-2)35(44)30-20-24(3)41(37-30)31-17-16-27(38-45-32-15-11-10-14-29(32)36)22-28(31)34(43)40-23-26-13-9-8-12-25(26)21-33(40)42/h8-17,20,22,33,38,42H,4-7,18-19,21,23,45H2,1-3H3.

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

N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 627.84 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(2-fluorophenyl)silylamino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137330871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).