(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C21H18F4N4O2S — CID 23647111

IUPAC(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIInChI=1S/C21H18F4N4O2S/c1-32(30,31)13-3-11(2-12(22)4-13)20-7-21(28-10-27-20)29-8-15(19(26)9-29)14-5-17(24)18(25)6-16(14)23/h2-7,10,15,19H,8-9,26H2,1H3/t15-,19+/m1/s1
InChIKeyUBXGPYOGZWQEDB-BEFAXECRSA-N
MW466.46 g/mol
LogP3.03
Rot. Bonds4

About (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 23647111) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID23647111
Molecular FormulaC21H18F4N4O2S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIInChI=1S/C21H18F4N4O2S/c1-32(30,31)13-3-11(2-12(22)4-13)20-7-21(28-10-27-20)29-8-15(19(26)9-29)14-5-17(24)18(25)6-16(14)23/h2-7,10,15,19H,8-9,26H2,1H3/t15-,19+/m1/s1
InChIKeyUBXGPYOGZWQEDB-BEFAXECRSA-N
XLogP3.03
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 23647111) is (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1cc(F)cc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1.
What is the InChIKey of (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is UBXGPYOGZWQEDB-BEFAXECRSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c1-32(30,31)13-3-11(2-12(22)4-13)20-7-21(28-10-27-20)29-8-15(19(26)9-29)14-5-17(24)18(25)6-16(14)23/h2-7,10,15,19H,8-9,26H2,1H3/t15-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 466.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[6-(3-fluoro-5-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 23647111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).