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

C38H43F3N6O5 — CID 78135250

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H43F3N6O5/c1-4-6-18-45(19-7-5-2)36(50)32-20-25(3)47(44-32)33-17-16-28(42-37(51)43-31-14-10-11-15-34(31)52-38(39,40)41)22-30(33)35(49)46-23-27-13-9-8-12-26(27)21-29(46)24-48/h8-17,20,22,29,48H,4-7,18-19,21,23-24H2,1-3H3,(H2,42,43,51)
InChIKeyWYYRWJDDFCHOEW-UHFFFAOYSA-N
MW720.79 g/mol
LogP7.33
Rot. Bonds13

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135250) has the molecular formula C38H43F3N6O5 and a molecular weight of 720.79 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78135250
Molecular FormulaC38H43F3N6O5
Molecular Weight720.79 g/mol
Exact Mass720.32
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H43F3N6O5/c1-4-6-18-45(19-7-5-2)36(50)32-20-25(3)47(44-32)33-17-16-28(42-37(51)43-31-14-10-11-15-34(31)52-38(39,40)41)22-30(33)35(49)46-23-27-13-9-8-12-26(27)21-29(46)24-48/h8-17,20,22,29,48H,4-7,18-19,21,23-24H2,1-3H3,(H2,42,43,51)
InChIKeyWYYRWJDDFCHOEW-UHFFFAOYSA-N
XLogP7.33
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(2-phenoxyacetamido)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
CID 25181390
N,N-dibutyl-4-chloro-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570091
N,N-dibutyl-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570096
4-Chloro-1-[2-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenylcarbamoylmethoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617714
N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617480
1-[2-((S)-3-Hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-phenylcarbamoylmethoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617598
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957618
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957624
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957636
US9765056, Example 144
CID 121362768
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957633
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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 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) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is WYYRWJDDFCHOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O5/c1-4-6-18-45(19-7-5-2)36(50)32-20-25(3)47(44-32)33-17-16-28(42-37(51)43-31-14-10-11-15-34(31)52-38(39,40)41)22-30(33)35(49)46-23-27-13-9-8-12-26(27)21-29(46)24-48/h8-17,20,22,29,48H,4-7,18-19,21,23-24H2,1-3H3,(H2,42,43,51).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 720.79 g/mol, XLogP of 7.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).