[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C21H25F3N4O2S — CID 93148046

IUPAC[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1
InChIInChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m1/s1
InChIKeyAGDGNFLSNCEAFA-CQSZACIVSA-N
MW454.52 g/mol
LogP5.00
Rot. Bonds5

About [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 93148046) has the molecular formula C21H25F3N4O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID93148046
Molecular FormulaC21H25F3N4O2S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1
InChIInChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m1/s1
InChIKeyAGDGNFLSNCEAFA-CQSZACIVSA-N
XLogP5.00
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 93148033
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42826626
1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 42824944
5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42825026
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823797
[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099
1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46145260
[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 93148046) is [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1.
What is the InChIKey of [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AGDGNFLSNCEAFA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F3N4O2S/c1-14-6-2-3-11-28(14)18-12-17(21(22,23)24)25-20(26-18)31-13-15-7-8-16(30-15)19(29)27-9-4-5-10-27/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m1/s1.
What are the key properties of [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 454.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 93148046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).