(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C26H23ClF2N2O6S — CID 138466345

IUPAC(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1cc(F)c(Cl)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C26H23ClF2N2O6S/c27-19-11-20(28)18(10-21(19)29)24(16-12-37-13-16)30-25(33)23-9-14-4-5-22(14)31(23)26(34)15-2-1-3-17(8-15)38(35,36)7-6-32/h1-3,8,10-11,14,16,22-24,32H,6-7,9,12-13H2,(H,30,33)/t14-,22-,23-,24-/m1/s1
InChIKeyOHMLYTKLYLUIIM-VBLLFZBCSA-N
MW564.99 g/mol
LogP2.10
Rot. Bonds8

About (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 138466345) has the molecular formula C26H23ClF2N2O6S and a molecular weight of 564.99 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID138466345
Molecular FormulaC26H23ClF2N2O6S
Molecular Weight564.99 g/mol
Exact Mass564.09
IUPAC Name(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1cc(F)c(Cl)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C26H23ClF2N2O6S/c27-19-11-20(28)18(10-21(19)29)24(16-12-37-13-16)30-25(33)23-9-14-4-5-22(14)31(23)26(34)15-2-1-3-17(8-15)38(35,36)7-6-32/h1-3,8,10-11,14,16,22-24,32H,6-7,9,12-13H2,(H,30,33)/t14-,22-,23-,24-/m1/s1
InChIKeyOHMLYTKLYLUIIM-VBLLFZBCSA-N
XLogP2.10
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.99
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide with MolForge

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Related Compounds

(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
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013672
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 174132848
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 163664322
(1R,3R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(3-sulfamoylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471493
(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 154991061
(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 170253801
(2S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138467038
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530
(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 167180207
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 138466431

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 138466345) is (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is O=C(N[C@@H](c1cc(F)c(Cl)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(S(=O)(=O)CCO)c1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is OHMLYTKLYLUIIM-VBLLFZBCSA-N. The full InChI is InChI=1S/C26H23ClF2N2O6S/c27-19-11-20(28)18(10-21(19)29)24(16-12-37-13-16)30-25(33)23-9-14-4-5-22(14)31(23)26(34)15-2-1-3-17(8-15)38(35,36)7-6-32/h1-3,8,10-11,14,16,22-24,32H,6-7,9,12-13H2,(H,30,33)/t14-,22-,23-,24-/m1/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 564.99 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 138466345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).