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

C37H39F4N5O6S — CID 123752922

IUPACmethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccc(OC)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C37H39F4N5O6S/c1-22-18-42-19-28(46(22)53(49,50)30-13-11-29(51-2)12-14-30)5-4-6-31-32(41)20-43-21-33(31)44-36(47)35(45-37(48)52-3)34(23-7-9-25(38)10-8-23)24-15-26(39)17-27(40)16-24/h7-17,20-22,28,34-35,42H,4-6,18-19H2,1-3H3,(H,44,47)(H,45,48)
InChIKeySBFHLNCPUXEEGC-UHFFFAOYSA-N
MW757.81 g/mol
LogP5.52
Rot. Bonds13

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

methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 123752922) has the molecular formula C37H39F4N5O6S and a molecular weight of 757.81 g/mol. Its IUPAC name is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID123752922
Molecular FormulaC37H39F4N5O6S
Molecular Weight757.81 g/mol
Exact Mass757.26
IUPAC Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccc(OC)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C37H39F4N5O6S/c1-22-18-42-19-28(46(22)53(49,50)30-13-11-29(51-2)12-14-30)5-4-6-31-32(41)20-43-21-33(31)44-36(47)35(45-37(48)52-3)34(23-7-9-25(38)10-8-23)24-15-26(39)17-27(40)16-24/h7-17,20-22,28,34-35,42H,4-6,18-19H2,1-3H3,(H,44,47)(H,45,48)
InChIKeySBFHLNCPUXEEGC-UHFFFAOYSA-N
XLogP5.52
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.81
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 123752922) is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is SBFHLNCPUXEEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F4N5O6S/c1-22-18-42-19-28(46(22)53(49,50)30-13-11-29(51-2)12-14-30)5-4-6-31-32(41)20-43-21-33(31)44-36(47)35(45-37(48)52-3)34(23-7-9-25(38)10-8-23)24-15-26(39)17-27(40)16-24/h7-17,20-22,28,34-35,42H,4-6,18-19H2,1-3H3,(H,44,47)(H,45,48).
What are the key properties of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 757.81 g/mol, XLogP of 5.52, 13 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-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123752922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).