4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide

C20H25ClF2N4O4S — CID 134373319

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C20H25ClF2N4O4S/c21-14-9-12-11-24-26-17(12)16(10-14)18(28)20(22,23)13-1-5-27(6-2-13)19(29)25-15-3-7-32(30,31)8-4-15/h9-11,13,15,18,28H,1-8H2,(H,24,26)(H,25,29)
InChIKeyXNCLJTVJGMRUIO-UHFFFAOYSA-N
MW490.96 g/mol
LogP2.88
Rot. Bonds4

About 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide (PubChem CID 134373319) has the molecular formula C20H25ClF2N4O4S and a molecular weight of 490.96 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide
PubChem CID134373319
Molecular FormulaC20H25ClF2N4O4S
Molecular Weight490.96 g/mol
Exact Mass490.13
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C20H25ClF2N4O4S/c21-14-9-12-11-24-26-17(12)16(10-14)18(28)20(22,23)13-1-5-27(6-2-13)19(29)25-15-3-7-32(30,31)8-4-15/h9-11,13,15,18,28H,1-8H2,(H,24,26)(H,25,29)
InChIKeyXNCLJTVJGMRUIO-UHFFFAOYSA-N
XLogP2.88
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide (CID 134373319) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide is O=C(NC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide?
The InChIKey is XNCLJTVJGMRUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O4S/c21-14-9-12-11-24-26-17(12)16(10-14)18(28)20(22,23)13-1-5-27(6-2-13)19(29)25-15-3-7-32(30,31)8-4-15/h9-11,13,15,18,28H,1-8H2,(H,24,26)(H,25,29).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(1,1-dioxothian-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 134373319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).