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

C21H27ClF2N4O4S — CID 134373411

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O4S/c22-16-9-14-12-26-27-18(14)17(10-16)19(29)21(23,24)15-1-5-28(6-2-15)20(30)25-11-13-3-7-33(31,32)8-4-13/h9-10,12-13,15,19,29H,1-8,11H2,(H,25,30)(H,26,27)
InChIKeyRRAVNHLGJHDGDC-UHFFFAOYSA-N
MW504.99 g/mol
LogP3.13
Rot. Bonds5

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

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboxamide (PubChem CID 134373411) has the molecular formula C21H27ClF2N4O4S and a molecular weight of 504.99 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)methyl]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)methyl]piperidine-1-carboxamide
PubChem CID134373411
Molecular FormulaC21H27ClF2N4O4S
Molecular Weight504.99 g/mol
Exact Mass504.14
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O4S/c22-16-9-14-12-26-27-18(14)17(10-16)19(29)21(23,24)15-1-5-28(6-2-15)20(30)25-11-13-3-7-33(31,32)8-4-13/h9-10,12-13,15,19,29H,1-8,11H2,(H,25,30)(H,26,27)
InChIKeyRRAVNHLGJHDGDC-UHFFFAOYSA-N
XLogP3.13
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.13
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)methyl]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)methyl]piperidine-1-carboxamide (CID 134373411) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]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)methyl]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)methyl]piperidine-1-carboxamide is O=C(NCC1CCS(=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)methyl]piperidine-1-carboxamide?
The InChIKey is RRAVNHLGJHDGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2N4O4S/c22-16-9-14-12-26-27-18(14)17(10-16)19(29)21(23,24)15-1-5-28(6-2-15)20(30)25-11-13-3-7-33(31,32)8-4-13/h9-10,12-13,15,19,29H,1-8,11H2,(H,25,30)(H,26,27).
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)methyl]piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 3.13, 5 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)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 134373411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).