5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C41H31F6N7O5S — CID 122647467

IUPAC5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)ccc1F
InChIInChI=1S/C41H31F6N7O5S/c42-25-11-21(12-26(43)19-25)15-35(37-29(3-1-9-50-37)23-5-7-33(46)31(17-23)39(48)55)52-41(57)54-60(58,59)53-36(16-22-13-27(44)20-28(45)14-22)38-30(4-2-10-51-38)24-6-8-34(47)32(18-24)40(49)56/h1-14,17-20,35-36,53H,15-16H2,(H2,48,55)(H2,49,56)(H2,52,54,57)/t35-,36-/m0/s1
InChIKeyMYQNNJJNDPWCGA-ZPGRZCPFSA-N
MW847.80 g/mol
LogP6.24
Rot. Bonds14

About 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 122647467) has the molecular formula C41H31F6N7O5S and a molecular weight of 847.80 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID122647467
Molecular FormulaC41H31F6N7O5S
Molecular Weight847.80 g/mol
Exact Mass847.20
IUPAC Name5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)ccc1F
InChIInChI=1S/C41H31F6N7O5S/c42-25-11-21(12-26(43)19-25)15-35(37-29(3-1-9-50-37)23-5-7-33(46)31(17-23)39(48)55)52-41(57)54-60(58,59)53-36(16-22-13-27(44)20-28(45)14-22)38-30(4-2-10-51-38)24-6-8-34(47)32(18-24)40(49)56/h1-14,17-20,35-36,53H,15-16H2,(H2,48,55)(H2,49,56)(H2,52,54,57)/t35-,36-/m0/s1
InChIKeyMYQNNJJNDPWCGA-ZPGRZCPFSA-N
XLogP6.24
TPSA199.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.80
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 122647467) is 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is MYQNNJJNDPWCGA-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H31F6N7O5S/c42-25-11-21(12-26(43)19-25)15-35(37-29(3-1-9-50-37)23-5-7-33(46)31(17-23)39(48)55)52-41(57)54-60(58,59)53-36(16-22-13-27(44)20-28(45)14-22)38-30(4-2-10-51-38)24-6-8-34(47)32(18-24)40(49)56/h1-14,17-20,35-36,53H,15-16H2,(H2,48,55)(H2,49,56)(H2,52,54,57)/t35-,36-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 847.80 g/mol, XLogP of 6.24, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 122647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).