N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C41H47FN6O4 — CID 78132703

About N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132703) has the molecular formula C41H47FN6O4 and a molecular weight of 706.86 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132703
• Molecular Formula: C41H47FN6O4
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.36
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3c(C)[nH]c4c(F)cccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C41H47FN6O4/c1-5-7-18-46(19-8-6-2)41(52)36-20-26(3)48(45-36)37-17-16-30(44-38(50)23-33-27(4)43-39-32(33)14-11-15-35(39)42)22-34(37)40(51)47-24-29-13-10-9-12-28(29)21-31(47)25-49/h9-17,20,22,31,43,49H,5-8,18-19,21,23-25H2,1-4H3,(H,44,50)
• InChIKey: IEQCXWCWOXRUAW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132703) is N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3c(C)[nH]c4c(F)cccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is IEQCXWCWOXRUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O4/c1-5-7-18-46(19-8-6-2)41(52)36-20-26(3)48(45-36)37-17-16-30(44-38(50)23-33-27(4)43-39-32(33)14-11-15-35(39)42)22-34(37)40(51)47-24-29-13-10-9-12-28(29)21-31(47)25-49/h9-17,20,22,31,43,49H,5-8,18-19,21,23-25H2,1-4H3,(H,44,50).

What are the key properties of N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 706.86 g/mol, XLogP of 6.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).