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

C19H21ClFN3OS — CID 146797453

IUPACmethyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1
InChIInChI=1S/C19H21ClFN3OS/c1-12-10-24(11-16(12)15-6-4-13(21)8-17(15)20)19(26-3)23-14-5-7-18(25-2)22-9-14/h4-9,12,16H,10-11H2,1-3H3/b23-19-/t12-,16-/m0/s1
InChIKeyRXDKVTHPWRNHMN-QXIDKCMSSA-N
MW393.92 g/mol
LogP4.97
Rot. Bonds3

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

methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate (PubChem CID 146797453) has the molecular formula C19H21ClFN3OS and a molecular weight of 393.92 g/mol. Its IUPAC name is methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate
PubChem CID146797453
Molecular FormulaC19H21ClFN3OS
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Namemethyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1
InChIInChI=1S/C19H21ClFN3OS/c1-12-10-24(11-16(12)15-6-4-13(21)8-17(15)20)19(26-3)23-14-5-7-18(25-2)22-9-14/h4-9,12,16H,10-11H2,1-3H3/b23-19-/t12-,16-/m0/s1
InChIKeyRXDKVTHPWRNHMN-QXIDKCMSSA-N
XLogP4.97
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.97
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'}

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Related Compounds

methyl (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-ethynyl-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboximidothioate
CID 135192982
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
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
3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
CID 142391793
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 142391757
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 147490798
4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
CID 135192964
[(2R)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92598325
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27661534
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate?
The IUPAC name of methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate (CID 146797453) is methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate is COc1ccc(/N=C(\SC)N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1.
What is the InChIKey of methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate?
The InChIKey is RXDKVTHPWRNHMN-QXIDKCMSSA-N. The full InChI is InChI=1S/C19H21ClFN3OS/c1-12-10-24(11-16(12)15-6-4-13(21)8-17(15)20)19(26-3)23-14-5-7-18(25-2)22-9-14/h4-9,12,16H,10-11H2,1-3H3/b23-19-/t12-,16-/m0/s1.
What are the key properties of methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate?
methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate has a molecular weight of 393.92 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 146797453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).