(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide

C26H29ClF2N2O6S — CID 155013703

IUPAC(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C
InChIInChI=1S/C26H29ClF2N2O6S/c1-14-8-23(25(33)30-24(17-12-37-13-17)19-10-22(29)20(27)11-21(19)28)31(15(14)2)26(34)16-4-3-5-18(9-16)38(35,36)7-6-32/h3-5,9-11,14-15,17,23-24,32H,6-8,12-13H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1
InChIKeyKNOMNUWEKDJOSI-JPBXWXSNSA-N
MW571.04 g/mol
LogP3.13
Rot. Bonds8

About (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide

(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide (PubChem CID 155013703) has the molecular formula C26H29ClF2N2O6S and a molecular weight of 571.04 g/mol. Its IUPAC name is (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
PubChem CID155013703
Molecular FormulaC26H29ClF2N2O6S
Molecular Weight571.04 g/mol
Exact Mass570.14
IUPAC Name(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C
InChIInChI=1S/C26H29ClF2N2O6S/c1-14-8-23(25(33)30-24(17-12-37-13-17)19-10-22(29)20(27)11-21(19)28)31(15(14)2)26(34)16-4-3-5-18(9-16)38(35,36)7-6-32/h3-5,9-11,14-15,17,23-24,32H,6-8,12-13H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1
InChIKeyKNOMNUWEKDJOSI-JPBXWXSNSA-N
XLogP3.13
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.04
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide (CID 155013703) is (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2COC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C.
What is the InChIKey of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KNOMNUWEKDJOSI-JPBXWXSNSA-N. The full InChI is InChI=1S/C26H29ClF2N2O6S/c1-14-8-23(25(33)30-24(17-12-37-13-17)19-10-22(29)20(27)11-21(19)28)31(15(14)2)26(34)16-4-3-5-18(9-16)38(35,36)7-6-32/h3-5,9-11,14-15,17,23-24,32H,6-8,12-13H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1.
What are the key properties of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide has a molecular weight of 571.04 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155013703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).