benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate

C31H28F4N4O5S — CID 91330539

IUPACbenzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2N2CCC[C@H]2C(=O)OCc2ccccc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C31H28F4N4O5S/c1-3-22-16-21(17-24(32)28(22)38-45(2,42)43)18-36-27(40)14-12-23-11-13-26(31(33,34)35)37-29(23)39-15-7-10-25(39)30(41)44-19-20-8-5-4-6-9-20/h1,4-6,8-9,11-14,16-17,25,38H,7,10,15,18-19H2,2H3,(H,36,40)/t25-/m0/s1
InChIKeySUTPNYBJKGGQGO-VWLOTQADSA-N
MW644.65 g/mol
LogP4.63
Rot. Bonds10

About benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 91330539) has the molecular formula C31H28F4N4O5S and a molecular weight of 644.65 g/mol. Its IUPAC name is benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID91330539
Molecular FormulaC31H28F4N4O5S
Molecular Weight644.65 g/mol
Exact Mass644.17
IUPAC Namebenzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2N2CCC[C@H]2C(=O)OCc2ccccc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C31H28F4N4O5S/c1-3-22-16-21(17-24(32)28(22)38-45(2,42)43)18-36-27(40)14-12-23-11-13-26(31(33,34)35)37-29(23)39-15-7-10-25(39)30(41)44-19-20-8-5-4-6-9-20/h1,4-6,8-9,11-14,16-17,25,38H,7,10,15,18-19H2,2H3,(H,36,40)/t25-/m0/s1
InChIKeySUTPNYBJKGGQGO-VWLOTQADSA-N
XLogP4.63
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.65
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate (CID 91330539) is benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate is C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2N2CCC[C@H]2C(=O)OCc2ccccc2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is SUTPNYBJKGGQGO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28F4N4O5S/c1-3-22-16-21(17-24(32)28(22)38-45(2,42)43)18-36-27(40)14-12-23-11-13-26(31(33,34)35)37-29(23)39-15-7-10-25(39)30(41)44-19-20-8-5-4-6-9-20/h1,4-6,8-9,11-14,16-17,25,38H,7,10,15,18-19H2,2H3,(H,36,40)/t25-/m0/s1.
What are the key properties of benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 644.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[3-[3-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91330539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).