methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

C36H37F4N5O6S — CID 123828984

IUPACmethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccc(OC)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C36H37F4N5O6S/c1-21-17-41-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-42-20-32(30)43-35(46)34(44-36(47)51-3)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,41H,8,13,17-18H2,1-3H3,(H,43,46)(H,44,47)
InChIKeySFBKKXVATFBIQU-UHFFFAOYSA-N
MW743.78 g/mol
LogP5.13
Rot. Bonds12

About methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 123828984) has the molecular formula C36H37F4N5O6S and a molecular weight of 743.78 g/mol. Its IUPAC name is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID123828984
Molecular FormulaC36H37F4N5O6S
Molecular Weight743.78 g/mol
Exact Mass743.24
IUPAC Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccc(OC)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C36H37F4N5O6S/c1-21-17-41-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-42-20-32(30)43-35(46)34(44-36(47)51-3)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,41H,8,13,17-18H2,1-3H3,(H,43,46)(H,44,47)
InChIKeySFBKKXVATFBIQU-UHFFFAOYSA-N
XLogP5.13
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.78
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 123828984) is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccc(OC)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is SFBKKXVATFBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F4N5O6S/c1-21-17-41-18-27(45(21)52(48,49)29-11-9-28(50-2)10-12-29)8-13-30-31(40)19-42-20-32(30)43-35(46)34(44-36(47)51-3)33(22-4-6-24(37)7-5-22)23-14-25(38)16-26(39)15-23/h4-7,9-12,14-16,19-21,27,33-34,41H,8,13,17-18H2,1-3H3,(H,43,46)(H,44,47).
What are the key properties of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 743.78 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123828984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).