tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate

C39H35ClF2N3O4PS — CID 170101149

IUPACtert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc(-c3c(-c4c(C)nn(C(=O)OC(C)(C)C)c4C)c4cc(P)ccc4n3Sc3ccc(C(F)F)cc3)c2)c(Cl)c1
InChIInChI=1S/C39H35ClF2N3O4PS/c1-21-33(22(2)44(43-21)38(47)49-39(3,4)5)34-30-20-27(50)13-17-32(30)45(51-28-14-10-23(11-15-28)36(41)42)35(34)25-9-7-8-24(18-25)29-16-12-26(19-31(29)40)37(46)48-6/h7-20,36H,50H2,1-6H3
InChIKeyLYLYEXIXRHFRIB-UHFFFAOYSA-N
MW746.22 g/mol
LogP10.67
Rot. Bonds7

About tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate

tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate (PubChem CID 170101149) has the molecular formula C39H35ClF2N3O4PS and a molecular weight of 746.22 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
PubChem CID170101149
Molecular FormulaC39H35ClF2N3O4PS
Molecular Weight746.22 g/mol
Exact Mass745.17
IUPAC Nametert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc(-c3c(-c4c(C)nn(C(=O)OC(C)(C)C)c4C)c4cc(P)ccc4n3Sc3ccc(C(F)F)cc3)c2)c(Cl)c1
InChIInChI=1S/C39H35ClF2N3O4PS/c1-21-33(22(2)44(43-21)38(47)49-39(3,4)5)34-30-20-27(50)13-17-32(30)45(51-28-14-10-23(11-15-28)36(41)42)35(34)25-9-7-8-24(18-25)29-16-12-26(19-31(29)40)37(46)48-6/h7-20,36H,50H2,1-6H3
InChIKeyLYLYEXIXRHFRIB-UHFFFAOYSA-N
XLogP10.67
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.22
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
CID 170101088
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
CID 156685545
2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
CID 159931012
methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
CID 156685913
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
1-O-tert-butyl 5-O-methyl 3-(fluorooxymethylamino)indazole-1,5-dicarboxylate
CID 138644315
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate (CID 170101149) is tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate is COC(=O)c1ccc(-c2cccc(-c3c(-c4c(C)nn(C(=O)OC(C)(C)C)c4C)c4cc(P)ccc4n3Sc3ccc(C(F)F)cc3)c2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
The InChIKey is LYLYEXIXRHFRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF2N3O4PS/c1-21-33(22(2)44(43-21)38(47)49-39(3,4)5)34-30-20-27(50)13-17-32(30)45(51-28-14-10-23(11-15-28)36(41)42)35(34)25-9-7-8-24(18-25)29-16-12-26(19-31(29)40)37(46)48-6/h7-20,36H,50H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate?
tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate has a molecular weight of 746.22 g/mol, XLogP of 10.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 170101149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).