(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C24H25ClF2N2O5S — CID 162096644

IUPAC(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(F)(F)OC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C24H25ClF2N2O5S/c1-22(26,27)34-14-5-13(6-14)32-21-28-19(8-35-21)23-9-24(10-23,11-23)29-20(31)18-7-16(30)15-4-12(25)2-3-17(15)33-18/h2-4,8,13-14,16,18,30H,5-7,9-11H2,1H3,(H,29,31)/t13?,14?,16-,18-,23?,24?/m1/s1
InChIKeyAGYGOGAMIVYMOG-VZORBILWSA-N
MW526.99 g/mol
LogP4.51
Rot. Bonds7

About (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 162096644) has the molecular formula C24H25ClF2N2O5S and a molecular weight of 526.99 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID162096644
Molecular FormulaC24H25ClF2N2O5S
Molecular Weight526.99 g/mol
Exact Mass526.11
IUPAC Name(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(F)(F)OC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C24H25ClF2N2O5S/c1-22(26,27)34-14-5-13(6-14)32-21-28-19(8-35-21)23-9-24(10-23,11-23)29-20(31)18-7-16(30)15-4-12(25)2-3-17(15)33-18/h2-4,8,13-14,16,18,30H,5-7,9-11H2,1H3,(H,29,31)/t13?,14?,16-,18-,23?,24?/m1/s1
InChIKeyAGYGOGAMIVYMOG-VZORBILWSA-N
XLogP4.51
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 162096644) is (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is CC(F)(F)OC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1.
What is the InChIKey of (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is AGYGOGAMIVYMOG-VZORBILWSA-N. The full InChI is InChI=1S/C24H25ClF2N2O5S/c1-22(26,27)34-14-5-13(6-14)32-21-28-19(8-35-21)23-9-24(10-23,11-23)29-20(31)18-7-16(30)15-4-12(25)2-3-17(15)33-18/h2-4,8,13-14,16,18,30H,5-7,9-11H2,1H3,(H,29,31)/t13?,14?,16-,18-,23?,24?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-N-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 162096644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).