3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

C36H43F2N5O3 — CID 142872175

IUPAC3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)C(N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33?,34-/m1/s1
InChIKeyVKGZVVQPXKPOHM-MUADHRSZSA-N
MW631.77 g/mol
LogP5.75
Rot. Bonds15

About 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (PubChem CID 142872175) has the molecular formula C36H43F2N5O3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
PubChem CID142872175
Molecular FormulaC36H43F2N5O3
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Name3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)C(N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33?,34-/m1/s1
InChIKeyVKGZVVQPXKPOHM-MUADHRSZSA-N
XLogP5.75
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 146192950
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90376025
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1S)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636096
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide
CID 139400402
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636097
N-cyclopentyl-3-[(1S)-2-hydroxy-1-[[4-(1H-pyrazol-4-yl)benzoyl]amino]ethyl]benzamide
CID 134475016
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide
CID 139400388
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 139400403
N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(1H-pyrazol-4-yl)benzamide
CID 97854186
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10165222
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10209610
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide
CID 11271320

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (CID 142872175) is 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)C(N)Cc2cc(F)cc(F)c2)cc(-c2cn[nH]c2)c1.
What is the InChIKey of 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The InChIKey is VKGZVVQPXKPOHM-MUADHRSZSA-N. The full InChI is InChI=1S/C36H43F2N5O3/c1-4-10-42(11-5-2)35(45)28-16-27(30-20-40-41-21-30)17-29(18-28)36(46)43(22-25-9-7-8-24(6-3)12-25)23-34(44)33(39)15-26-13-31(37)19-32(38)14-26/h7-9,12-14,16-21,33-34,44H,4-6,10-11,15,22-23,39H2,1-3H3,(H,40,41)/t33?,34-/m1/s1.
What are the key properties of 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide has a molecular weight of 631.77 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,1-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 142872175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).