methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

C24H28FN3O3S — CID 42449507

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)/C=C/C(C)C)C2)n1
InChIInChI=1S/C24H28FN3O3S/c1-16(2)6-11-21(29)28-12-4-5-18(14-28)23-20(17-7-9-19(25)10-8-17)13-26-24(27-23)32-15-22(30)31-3/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/b11-6+/t18-/m1/s1
InChIKeyFKFRYFORNWWKHP-PMQIGOLDSA-N
MW457.57 g/mol
LogP4.47
Rot. Bonds7

About methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 42449507) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID42449507
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)/C=C/C(C)C)C2)n1
InChIInChI=1S/C24H28FN3O3S/c1-16(2)6-11-21(29)28-12-4-5-18(14-28)23-20(17-7-9-19(25)10-8-17)13-26-24(27-23)32-15-22(30)31-3/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/b11-6+/t18-/m1/s1
InChIKeyFKFRYFORNWWKHP-PMQIGOLDSA-N
XLogP4.47
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45194306
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45243461
methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42330630
methyl 2-[4-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42417590
(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
CID 45211994
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 45227218
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
3-(4-fluorophenyl)-1-[3-[5-methyl-2-(2-morpholin-4-ylethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 74583256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 42449507) is methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)/C=C/C(C)C)C2)n1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is FKFRYFORNWWKHP-PMQIGOLDSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-16(2)6-11-21(29)28-12-4-5-18(14-28)23-20(17-7-9-19(25)10-8-17)13-26-24(27-23)32-15-22(30)31-3/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/b11-6+/t18-/m1/s1.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 457.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 42449507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).