[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C24H32FN5OS — CID 42356794

IUPAC[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(F)c3)C2)n1
InChIInChI=1S/C24H32FN5OS/c1-17-12-18(2)27-24(26-17)32-21-14-22(23(31)29-9-5-8-28(3)10-11-29)30(16-21)15-19-6-4-7-20(25)13-19/h4,6-7,12-13,21-22H,5,8-11,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyWFTGXBCEMJPIPT-YADHBBJMSA-N
MW457.62 g/mol
LogP3.13
Rot. Bonds5

About [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 42356794) has the molecular formula C24H32FN5OS and a molecular weight of 457.62 g/mol. Its IUPAC name is [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID42356794
Molecular FormulaC24H32FN5OS
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC Name[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(F)c3)C2)n1
InChIInChI=1S/C24H32FN5OS/c1-17-12-18(2)27-24(26-17)32-21-14-22(23(31)29-9-5-8-28(3)10-11-29)30(16-21)15-19-6-4-7-20(25)13-19/h4,6-7,12-13,21-22H,5,8-11,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyWFTGXBCEMJPIPT-YADHBBJMSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42339990
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42472055
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 45179556
(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 26324467
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42165327
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
4-[4-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110263685
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42190223
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42482078
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 42356794) is [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(F)c3)C2)n1.
What is the InChIKey of [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WFTGXBCEMJPIPT-YADHBBJMSA-N. The full InChI is InChI=1S/C24H32FN5OS/c1-17-12-18(2)27-24(26-17)32-21-14-22(23(31)29-9-5-8-28(3)10-11-29)30(16-21)15-19-6-4-7-20(25)13-19/h4,6-7,12-13,21-22H,5,8-11,14-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 457.62 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 42356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).