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

C76H87F4N9O8 — CID 161421483

IUPACN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46FN5O4.C37H41F3N4O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46;1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47);8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t31-;30-/m00/s1
InChIKeyVWUICXQSUCUAFP-XQDMYZMGSA-N
MW1330.58 g/mol
LogP13.69
Rot. Bonds25

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

N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161421483) has the molecular formula C76H87F4N9O8 and a molecular weight of 1330.58 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161421483
Molecular FormulaC76H87F4N9O8
Molecular Weight1330.58 g/mol
Exact Mass1329.66
IUPAC NameN,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46FN5O4.C37H41F3N4O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46;1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47);8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t31-;30-/m00/s1
InChIKeyVWUICXQSUCUAFP-XQDMYZMGSA-N
XLogP13.69
TPSA195.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.58
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

Related Compounds

N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611679
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611926
N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611927
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611963
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612342
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616455
N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132836
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132908
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
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135250
N,N-dibutyl-1-[4-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660253
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660310

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 161421483) is N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C(=O)NCC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VWUICXQSUCUAFP-XQDMYZMGSA-N. The full InChI is InChI=1S/C39H46FN5O4.C37H41F3N4O4/c1-5-8-18-43(19-9-6-2)39(49)35-20-26(4)45(42-35)36-17-15-28(29-14-16-32(34(40)23-29)37(47)41-7-3)22-33(36)38(48)44-24-30-13-11-10-12-27(30)21-31(44)25-46;1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h10-17,20,22-23,31,46H,5-9,18-19,21,24-25H2,1-4H3,(H,41,47);8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t31-;30-/m00/s1.
What are the key properties of N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1330.58 g/mol, XLogP of 13.69, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161421483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).