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

C₃₈H₄₃F₂N₅O₄ — CID 123209461

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

N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123209461) has the molecular formula C₃₈H₄₃F₂N₅O₄ and a molecular weight of 671.79 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123209461
• Molecular Formula: C₃₈H₄₃F₂N₅O₄
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.33
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)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)Cc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H43F2N5O4/c1-4-6-16-43(17-7-5-2)38(49)34-18-25(3)45(42-34)35-15-13-29(41-36(47)20-26-12-14-32(39)33(40)19-26)22-31(35)37(48)44-23-28-11-9-8-10-27(28)21-30(44)24-46/h8-15,18-19,22,30,46H,4-7,16-17,20-21,23-24H2,1-3H3,(H,41,47)
• InChIKey: AUDVQGDNQMMLIN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123209461) is N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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)Cc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is AUDVQGDNQMMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N5O4/c1-4-6-16-43(17-7-5-2)38(49)34-18-25(3)45(42-34)35-15-13-29(41-36(47)20-26-12-14-32(39)33(40)19-26)22-31(35)37(48)44-23-28-11-9-8-10-27(28)21-30(44)24-46/h8-15,18-19,22,30,46H,4-7,16-17,20-21,23-24H2,1-3H3,(H,41,47).

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

N,N-dibutyl-1-[4-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 671.79 g/mol, XLogP of 6.24, 13 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-(3,4-difluorophenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123209461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123209461 — identifiers, structure, computed properties (public domain)

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