(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide

C35H28ClF3N6O3 — CID 59177897

IUPAC(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(Cl)cc3)c(NNC(=O)[C@H](C)OCc3ccccc3)nn(Cc3ccc(C(F)(F)F)nc3C)c2=O)cc1
InChIInChI=1S/C35H28ClF3N6O3/c1-21-26(13-18-29(41-21)35(37,38)39)19-45-34(47)31(25-11-16-28(40-3)17-12-25)30(24-9-14-27(36)15-10-24)32(44-45)42-43-33(46)22(2)48-20-23-7-5-4-6-8-23/h4-18,22H,19-20H2,1-2H3,(H,42,44)(H,43,46)/t22-/m0/s1
InChIKeyPQFHBKYLQLGIOK-QFIPXVFZSA-N
MW673.10 g/mol
LogP7.60
Rot. Bonds10

About (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide

(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide (PubChem CID 59177897) has the molecular formula C35H28ClF3N6O3 and a molecular weight of 673.10 g/mol. Its IUPAC name is (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide
PubChem CID59177897
Molecular FormulaC35H28ClF3N6O3
Molecular Weight673.10 g/mol
Exact Mass672.19
IUPAC Name(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(Cl)cc3)c(NNC(=O)[C@H](C)OCc3ccccc3)nn(Cc3ccc(C(F)(F)F)nc3C)c2=O)cc1
InChIInChI=1S/C35H28ClF3N6O3/c1-21-26(13-18-29(41-21)35(37,38)39)19-45-34(47)31(25-11-16-28(40-3)17-12-25)30(24-9-14-27(36)15-10-24)32(44-45)42-43-33(46)22(2)48-20-23-7-5-4-6-8-23/h4-18,22H,19-20H2,1-2H3,(H,42,44)(H,43,46)/t22-/m0/s1
InChIKeyPQFHBKYLQLGIOK-QFIPXVFZSA-N
XLogP7.60
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.10
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide?
The IUPAC name of (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide (CID 59177897) is (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide.
What is the SMILES notation for (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide?
The canonical SMILES for (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide is [C-]#[N+]c1ccc(-c2c(-c3ccc(Cl)cc3)c(NNC(=O)[C@H](C)OCc3ccccc3)nn(Cc3ccc(C(F)(F)F)nc3C)c2=O)cc1.
What is the InChIKey of (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide?
The InChIKey is PQFHBKYLQLGIOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H28ClF3N6O3/c1-21-26(13-18-29(41-21)35(37,38)39)19-45-34(47)31(25-11-16-28(40-3)17-12-25)30(24-9-14-27(36)15-10-24)32(44-45)42-43-33(46)22(2)48-20-23-7-5-4-6-8-23/h4-18,22H,19-20H2,1-2H3,(H,42,44)(H,43,46)/t22-/m0/s1.
What are the key properties of (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide?
(2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide has a molecular weight of 673.10 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[4-(4-chlorophenyl)-5-(4-isocyanophenyl)-1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxopyridazin-3-yl]-2-phenylmethoxypropanehydrazide is sourced from PubChem (CID 59177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).