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

C36H41FN4O3 — CID 71611078

IUPACN,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C36H41FN4O3/c1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-16-27(30-14-10-11-15-32(30)37)22-31(34)35(43)40-23-28-13-9-8-12-26(28)21-29(40)24-42/h8-17,20,22,29,42H,4-7,18-19,21,23-24H2,1-3H3/t29-/m0/s1
InChIKeyXTIBKQMBOJQGQM-LJAQVGFWSA-N
MW596.75 g/mol
LogP6.59
Rot. Bonds11

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

N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611078) has the molecular formula C36H41FN4O3 and a molecular weight of 596.75 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611078
Molecular FormulaC36H41FN4O3
Molecular Weight596.75 g/mol
Exact Mass596.32
IUPAC NameN,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C36H41FN4O3/c1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-16-27(30-14-10-11-15-32(30)37)22-31(34)35(43)40-23-28-13-9-8-12-26(28)21-29(40)24-42/h8-17,20,22,29,42H,4-7,18-19,21,23-24H2,1-3H3/t29-/m0/s1
InChIKeyXTIBKQMBOJQGQM-LJAQVGFWSA-N
XLogP6.59
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(2-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-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611078) is N,N-dibutyl-1-[4-(2-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-(2-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-(2-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(-c3ccccc3F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XTIBKQMBOJQGQM-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H41FN4O3/c1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-16-27(30-14-10-11-15-32(30)37)22-31(34)35(43)40-23-28-13-9-8-12-26(28)21-29(40)24-42/h8-17,20,22,29,42H,4-7,18-19,21,23-24H2,1-3H3/t29-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(2-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).