1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol

C21H27ClF2N4O3S — CID 142311906

IUPAC1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol
SMILESC=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O3S/c1-13(26-17-4-8-32(30,31)9-5-17)28-6-2-15(3-7-28)21(23,24)20(29)18-11-16(22)10-14-12-25-27-19(14)18/h10-12,15,17,20,26,29H,1-9H2,(H,25,27)
InChIKeyODOOKNQEJCGATH-UHFFFAOYSA-N
MW488.99 g/mol
LogP3.23
Rot. Bonds6

About 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol

1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol (PubChem CID 142311906) has the molecular formula C21H27ClF2N4O3S and a molecular weight of 488.99 g/mol. Its IUPAC name is 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol
PubChem CID142311906
Molecular FormulaC21H27ClF2N4O3S
Molecular Weight488.99 g/mol
Exact Mass488.15
IUPAC Name1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol
SMILESC=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O3S/c1-13(26-17-4-8-32(30,31)9-5-17)28-6-2-15(3-7-28)21(23,24)20(29)18-11-16(22)10-14-12-25-27-19(14)18/h10-12,15,17,20,26,29H,1-9H2,(H,25,27)
InChIKeyODOOKNQEJCGATH-UHFFFAOYSA-N
XLogP3.23
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-methylpiperidine-1-carboxamide
CID 134373249
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 134373258
1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
CID 134373282
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 134373305
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 134373317
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide
CID 134373319
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide
CID 134373320
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxamide
CID 134373321
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(2-hydroxy-2-methylpropyl)piperidine-1-carboxamide
CID 134373323
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxamide
CID 134373351
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboxamide
CID 134373411
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide
CID 134373412

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol?
The IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol (CID 142311906) is 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol.
What is the SMILES notation for 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol?
The canonical SMILES for 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol is C=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol?
The InChIKey is ODOOKNQEJCGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2N4O3S/c1-13(26-17-4-8-32(30,31)9-5-17)28-6-2-15(3-7-28)21(23,24)20(29)18-11-16(22)10-14-12-25-27-19(14)18/h10-12,15,17,20,26,29H,1-9H2,(H,25,27).
What are the key properties of 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol?
1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol has a molecular weight of 488.99 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indazol-7-yl)-2-[1-[1-[(1,1-dioxothian-4-yl)amino]ethenyl]piperidin-4-yl]-2,2-difluoroethanol is sourced from PubChem (CID 142311906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).