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

C37H40FN5O3 — CID 71611635

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

N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611635) has the molecular formula C37H40FN5O3 and a molecular weight of 621.76 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611635
• Molecular Formula: C37H40FN5O3
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.31
• IUPAC Name: N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C37H40FN5O3/c1-4-6-16-41(17-7-5-2)37(46)34-18-25(3)43(40-34)35-15-13-28(27-12-14-33(38)30(19-27)22-39)21-32(35)36(45)42-23-29-11-9-8-10-26(29)20-31(42)24-44/h8-15,18-19,21,31,44H,4-7,16-17,20,23-24H2,1-3H3/t31-/m0/s1
• InChIKey: DYDJQTWKBVBHGF-HKBQPEDESA-N
• XLogP: 6.46
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611635) is N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-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-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(C#N)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is DYDJQTWKBVBHGF-HKBQPEDESA-N. The full InChI is InChI=1S/C37H40FN5O3/c1-4-6-16-41(17-7-5-2)37(46)34-18-25(3)43(40-34)35-15-13-28(27-12-14-33(38)30(19-27)22-39)21-32(35)36(45)42-23-29-11-9-8-10-26(29)20-31(42)24-44/h8-15,18-19,21,31,44H,4-7,16-17,20,23-24H2,1-3H3/t31-/m0/s1.

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

N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 621.76 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).