methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate

C20H19ClFN3OS — CID 135192982

IUPACmethyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate
SMILESC#C[C@H]1CN(/C(=N/c2ccc(OC)nc2)SC)C[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3OS/c1-4-13-11-25(12-17(13)16-7-5-14(22)9-18(16)21)20(27-3)24-15-6-8-19(26-2)23-10-15/h1,5-10,13,17H,11-12H2,2-3H3/b24-20-/t13-,17-/m0/s1
InChIKeyNTPQHFQOXJSYSU-QGAWVKTISA-N
MW403.91 g/mol
LogP4.58
Rot. Bonds3

About methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate

methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate (PubChem CID 135192982) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate
PubChem CID135192982
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Namemethyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate
SMILESC#C[C@H]1CN(/C(=N/c2ccc(OC)nc2)SC)C[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3OS/c1-4-13-11-25(12-17(13)16-7-5-14(22)9-18(16)21)20(27-3)24-15-6-8-19(26-2)23-10-15/h1,5-10,13,17H,11-12H2,2-3H3/b24-20-/t13-,17-/m0/s1
InChIKeyNTPQHFQOXJSYSU-QGAWVKTISA-N
XLogP4.58
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate
CID 146797453
methyl 3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carboximidothioate
CID 135177409
methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
CID 135192915
3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
CID 142391793
5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192937
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 142391757
5-fluoro-1-[1-(6-methoxy-3-pyridinyl)azetidin-3-yl]-3-methylindole
CID 153405999
[(2R)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92598325
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553
5-(3-fluorophenyl)-2-methoxypyridine
CID 46313001
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate?
The IUPAC name of methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate (CID 135192982) is methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate is C#C[C@H]1CN(/C(=N/c2ccc(OC)nc2)SC)C[C@@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate?
The InChIKey is NTPQHFQOXJSYSU-QGAWVKTISA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-4-13-11-25(12-17(13)16-7-5-14(22)9-18(16)21)20(27-3)24-15-6-8-19(26-2)23-10-15/h1,5-10,13,17H,11-12H2,2-3H3/b24-20-/t13-,17-/m0/s1.
What are the key properties of methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate?
methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate has a molecular weight of 403.91 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate is sourced from PubChem (CID 135192982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).