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

C39H46FN5O5 — CID 123808316

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

N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123808316) has the molecular formula C39H46FN5O5 and a molecular weight of 683.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123808316
• Molecular Formula: C39H46FN5O5
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.35
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)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(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C39H46FN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-30(41-37(47)21-27-13-16-36(50-4)33(40)20-27)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47)
• InChIKey: IAGUUQPRLHWZRW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123808316) is N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is IAGUUQPRLHWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-15-14-30(41-37(47)21-27-13-16-36(50-4)33(40)20-27)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47).

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

N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).