1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

C36H43F2N5O3 — CID 68611377

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-43(11-5-2)36(46)29-17-27(30-21-40-41-22-30)16-28(18-29)35(45)42-33(15-26-13-31(37)19-32(38)14-26)34(44)23-39-20-25-9-7-8-24(6-3)12-25/h7-9,12-14,16-19,21-22,33-34,39,44H,4-6,10-11,15,20,23H2,1-3H3,(H,40,41)(H,42,45)/t33-,34+/m0/s1
InChIKeyZXHSAEGPNYEVQU-SZAHLOSFSA-N
MW631.77 g/mol
LogP5.67
Rot. Bonds16

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (PubChem CID 68611377) has the molecular formula C36H43F2N5O3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
PubChem CID68611377
Molecular FormulaC36H43F2N5O3
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C36H43F2N5O3/c1-4-10-43(11-5-2)36(46)29-17-27(30-21-40-41-22-30)16-28(18-29)35(45)42-33(15-26-13-31(37)19-32(38)14-26)34(44)23-39-20-25-9-7-8-24(6-3)12-25/h7-9,12-14,16-19,21-22,33-34,39,44H,4-6,10-11,15,20,23H2,1-3H3,(H,40,41)(H,42,45)/t33-,34+/m0/s1
InChIKeyZXHSAEGPNYEVQU-SZAHLOSFSA-N
XLogP5.67
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide (CID 68611377) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2cn[nH]c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
The InChIKey is ZXHSAEGPNYEVQU-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H43F2N5O3/c1-4-10-43(11-5-2)36(46)29-17-27(30-21-40-41-22-30)16-28(18-29)35(45)42-33(15-26-13-31(37)19-32(38)14-26)34(44)23-39-20-25-9-7-8-24(6-3)12-25/h7-9,12-14,16-19,21-22,33-34,39,44H,4-6,10-11,15,20,23H2,1-3H3,(H,40,41)(H,42,45)/t33-,34+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide has a molecular weight of 631.77 g/mol, XLogP of 5.67, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 68611377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).