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

C43H46FN5O5 — CID 78133040

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

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78133040) has the molecular formula C43H46FN5O5 and a molecular weight of 731.87 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]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-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78133040
• Molecular Formula: C43H46FN5O5
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.35
• IUPAC Name: N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]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)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C43H46FN5O5/c1-4-6-22-47(23-7-5-2)43(53)39-24-29(3)49(46-39)40-21-16-34(26-38(40)42(52)48-27-32-11-9-8-10-31(32)25-35(48)28-50)45-41(51)30-12-17-36(18-13-30)54-37-19-14-33(44)15-20-37/h8-21,24,26,35,50H,4-7,22-23,25,27-28H2,1-3H3,(H,45,51)
• InChIKey: CRCSAWQTLDBBPI-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]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-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78133040) is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]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-[[4-(4-fluorophenoxy)benzoyl]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-[[4-(4-fluorophenoxy)benzoyl]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)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is CRCSAWQTLDBBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN5O5/c1-4-6-22-47(23-7-5-2)43(53)39-24-29(3)49(46-39)40-21-16-34(26-38(40)42(52)48-27-32-11-9-8-10-31(32)25-35(48)28-50)45-41(51)30-12-17-36(18-13-30)54-37-19-14-33(44)15-20-37/h8-21,24,26,35,50H,4-7,22-23,25,27-28H2,1-3H3,(H,45,51).

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

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 731.87 g/mol, XLogP of 7.97, 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-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78133040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).