methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate

C21H24ClF3N2O3S — CID 58920929

IUPACmethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate
SMILESCOC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1cc(F)cc(C(C)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H24ClF3N2O3S/c1-19(2,3)31(29)27-21(11-18(28)30-5,17-7-6-15(22)12-26-17)14-8-13(20(4,24)25)9-16(23)10-14/h6-10,12,27H,11H2,1-5H3/t21-,31+/m0/s1
InChIKeyTVNHJNWGOPXKIC-JCOAXYOVSA-N
MW476.95 g/mol
LogP4.84
Rot. Bonds7

About methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate

methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate (PubChem CID 58920929) has the molecular formula C21H24ClF3N2O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate
PubChem CID58920929
Molecular FormulaC21H24ClF3N2O3S
Molecular Weight476.95 g/mol
Exact Mass476.11
IUPAC Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate
SMILESCOC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1cc(F)cc(C(C)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H24ClF3N2O3S/c1-19(2,3)31(29)27-21(11-18(28)30-5,17-7-6-15(22)12-26-17)14-8-13(20(4,24)25)9-16(23)10-14/h6-10,12,27H,11H2,1-5H3/t21-,31+/m0/s1
InChIKeyTVNHJNWGOPXKIC-JCOAXYOVSA-N
XLogP4.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-(5-chloro-2-pyridinyl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propanoate
CID 58921605
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 69124022
(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 58920055
N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 69123913
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide
CID 58920058
N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 71195703
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920721
N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide
CID 143473319
methyl 3-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
CID 66934563
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 73317531

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate?
The IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate (CID 58920929) is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate is COC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1cc(F)cc(C(C)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate?
The InChIKey is TVNHJNWGOPXKIC-JCOAXYOVSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3S/c1-19(2,3)31(29)27-21(11-18(28)30-5,17-7-6-15(22)12-26-17)14-8-13(20(4,24)25)9-16(23)10-14/h6-10,12,27H,11H2,1-5H3/t21-,31+/m0/s1.
What are the key properties of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate?
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate has a molecular weight of 476.95 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate is sourced from PubChem (CID 58920929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).