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

C37H42F2N6O4 — CID 78135179

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

N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135179) has the molecular formula C37H42F2N6O4 and a molecular weight of 672.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78135179
• Molecular Formula: C37H42F2N6O4
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.32
• IUPAC Name: N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-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)Nc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C37H42F2N6O4/c1-4-6-16-43(17-7-5-2)36(48)33-18-24(3)45(42-33)34-15-13-27(40-37(49)41-28-12-14-31(38)32(39)21-28)20-30(34)35(47)44-22-26-11-9-8-10-25(26)19-29(44)23-46/h8-15,18,20-21,29,46H,4-7,16-17,19,22-23H2,1-3H3,(H2,40,41,49)
• InChIKey: UIWHKHDQPIHPGS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135179) is N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-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-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-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)Nc3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is UIWHKHDQPIHPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N6O4/c1-4-6-16-43(17-7-5-2)36(48)33-18-24(3)45(42-33)34-15-13-27(40-37(49)41-28-12-14-31(38)32(39)21-28)20-30(34)35(47)44-22-26-11-9-8-10-25(26)19-29(44)23-46/h8-15,18,20-21,29,46H,4-7,16-17,19,22-23H2,1-3H3,(H2,40,41,49).

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

N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 672.78 g/mol, XLogP of 6.70, 12 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-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).