methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate

C33H35F2N5O7S — CID 175163358

IUPACmethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5cccn5)cn4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C33H35F2N5O7S/c1-3-48(43,44)28-12-7-22(8-13-28)29(18-31(41)45-2)38-32(42)23-5-9-24(10-6-23)39-20-27(17-26(39)21-46-33(34)35)47-30-14-11-25(19-36-30)40-16-4-15-37-40/h4-16,19,26-27,29,33H,3,17-18,20-21H2,1-2H3,(H,38,42)/t26-,27-,29?/m0/s1
InChIKeyIQLVBGDQHBXZEU-DARYULOESA-N
MW683.73 g/mol
LogP4.36
Rot. Bonds14

About methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate

methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate (PubChem CID 175163358) has the molecular formula C33H35F2N5O7S and a molecular weight of 683.73 g/mol. Its IUPAC name is methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
PubChem CID175163358
Molecular FormulaC33H35F2N5O7S
Molecular Weight683.73 g/mol
Exact Mass683.22
IUPAC Namemethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5cccn5)cn4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C33H35F2N5O7S/c1-3-48(43,44)28-12-7-22(8-13-28)29(18-31(41)45-2)38-32(42)23-5-9-24(10-6-23)39-20-27(17-26(39)21-46-33(34)35)47-30-14-11-25(19-36-30)40-16-4-15-37-40/h4-16,19,26-27,29,33H,3,17-18,20-21H2,1-2H3,(H,38,42)/t26-,27-,29?/m0/s1
InChIKeyIQLVBGDQHBXZEU-DARYULOESA-N
XLogP4.36
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate with MolForge

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Related Compounds

[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 165147759
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
CID 174046580
CID 174046580
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide
CID 166644359
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
CID 156774136
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The IUPAC name of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate (CID 175163358) is methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate is CCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5cccn5)cn4)C[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The InChIKey is IQLVBGDQHBXZEU-DARYULOESA-N. The full InChI is InChI=1S/C33H35F2N5O7S/c1-3-48(43,44)28-12-7-22(8-13-28)29(18-31(41)45-2)38-32(42)23-5-9-24(10-6-23)39-20-27(17-26(39)21-46-33(34)35)47-30-14-11-25(19-36-30)40-16-4-15-37-40/h4-16,19,26-27,29,33H,3,17-18,20-21H2,1-2H3,(H,38,42)/t26-,27-,29?/m0/s1.
What are the key properties of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate has a molecular weight of 683.73 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate is sourced from PubChem (CID 175163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).