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

C24H24F3N5O3S — CID 23647110

IUPAC(3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N5O3S/c25-19-10-21(27)20(26)9-17(19)18-12-31(13-22(18)28)24-11-23(29-14-30-24)15-2-1-3-16(8-15)36(33,34)32-4-6-35-7-5-32/h1-3,8-11,14,18,22H,4-7,12-13,28H2/t18-,22+/m1/s1
InChIKeySDCAYDSIXAYUNR-GCJKJVERSA-N
MW519.55 g/mol
LogP2.51
Rot. Bonds5

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

(3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 23647110) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID23647110
Molecular FormulaC24H24F3N5O3S
Molecular Weight519.55 g/mol
Exact Mass519.16
IUPAC Name(3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N5O3S/c25-19-10-21(27)20(26)9-17(19)18-12-31(13-22(18)28)24-11-23(29-14-30-24)15-2-1-3-16(8-15)36(33,34)32-4-6-35-7-5-32/h1-3,8-11,14,18,22H,4-7,12-13,28H2/t18-,22+/m1/s1
InChIKeySDCAYDSIXAYUNR-GCJKJVERSA-N
XLogP2.51
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 23647110) is (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is N[C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is SDCAYDSIXAYUNR-GCJKJVERSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c25-19-10-21(27)20(26)9-17(19)18-12-31(13-22(18)28)24-11-23(29-14-30-24)15-2-1-3-16(8-15)36(33,34)32-4-6-35-7-5-32/h1-3,8-11,14,18,22H,4-7,12-13,28H2/t18-,22+/m1/s1.
What are the key properties of (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 519.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[6-(3-morpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 23647110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).