(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

C25H28F2N2O5S — CID 170253801

IUPAC(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2ccc(F)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)[C@@H]1C
InChIInChI=1S/C25H28F2N2O5S/c1-14-9-22(29(15(14)2)25(31)16-5-4-6-19(10-16)35(3,32)33)24(30)28-23(17-12-34-13-17)20-8-7-18(26)11-21(20)27/h4-8,10-11,14-15,17,22-23H,9,12-13H2,1-3H3,(H,28,30)/t14-,15-,22-,23?/m1/s1
InChIKeyYHVWGQUXWPLXCF-LVIASMPISA-N
MW506.57 g/mol
LogP3.11
Rot. Bonds6

About (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 170253801) has the molecular formula C25H28F2N2O5S and a molecular weight of 506.57 g/mol. Its IUPAC name is (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID170253801
Molecular FormulaC25H28F2N2O5S
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Name(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2ccc(F)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)[C@@H]1C
InChIInChI=1S/C25H28F2N2O5S/c1-14-9-22(29(15(14)2)25(31)16-5-4-6-19(10-16)35(3,32)33)24(30)28-23(17-12-34-13-17)20-8-7-18(26)11-21(20)27/h4-8,10-11,14-15,17,22-23H,9,12-13H2,1-3H3,(H,28,30)/t14-,15-,22-,23?/m1/s1
InChIKeyYHVWGQUXWPLXCF-LVIASMPISA-N
XLogP3.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 170253801) is (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NC(c2ccc(F)cc2F)C2COC2)N(C(=O)c2cccc(S(C)(=O)=O)c2)[C@@H]1C.
What is the InChIKey of (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is YHVWGQUXWPLXCF-LVIASMPISA-N. The full InChI is InChI=1S/C25H28F2N2O5S/c1-14-9-22(29(15(14)2)25(31)16-5-4-6-19(10-16)35(3,32)33)24(30)28-23(17-12-34-13-17)20-8-7-18(26)11-21(20)27/h4-8,10-11,14-15,17,22-23H,9,12-13H2,1-3H3,(H,28,30)/t14-,15-,22-,23?/m1/s1.
What are the key properties of (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170253801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).