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

C21H27ClF2N4O3 — CID 134373412

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCC1CCOCC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O3/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)25-11-13-3-7-31-8-4-13/h9-10,12-13,15,19,29H,1-8,11H2,(H,25,30)(H,26,27)
InChIKeyONHDMIZKTLDCBT-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.73
Rot. Bonds5

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

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide (PubChem CID 134373412) has the molecular formula C21H27ClF2N4O3 and a molecular weight of 456.92 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide
PubChem CID134373412
Molecular FormulaC21H27ClF2N4O3
Molecular Weight456.92 g/mol
Exact Mass456.17
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCC1CCOCC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H27ClF2N4O3/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)25-11-13-3-7-31-8-4-13/h9-10,12-13,15,19,29H,1-8,11H2,(H,25,30)(H,26,27)
InChIKeyONHDMIZKTLDCBT-UHFFFAOYSA-N
XLogP3.73
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(oxan-4-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide (CID 134373412) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide is O=C(NCC1CCOCC1)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-(oxan-4-ylmethyl)piperidine-1-carboxamide?
The InChIKey is ONHDMIZKTLDCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2N4O3/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)25-11-13-3-7-31-8-4-13/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-(oxan-4-ylmethyl)piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxan-4-ylmethyl)piperidine-1-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(oxan-4-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 134373412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).