4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide

C18H21ClF2N4O3 — CID 134373320

IUPAC4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1COC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C18H21ClF2N4O3/c19-12-5-10-7-22-24-15(10)14(6-12)16(26)18(20,21)11-1-3-25(4-2-11)17(27)23-13-8-28-9-13/h5-7,11,13,16,26H,1-4,8-9H2,(H,22,24)(H,23,27)
InChIKeyVEFPMRPWLHZWHB-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.71
Rot. Bonds4

About 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide

4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide (PubChem CID 134373320) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide
PubChem CID134373320
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Name4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1COC1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C18H21ClF2N4O3/c19-12-5-10-7-22-24-15(10)14(6-12)16(26)18(20,21)11-1-3-25(4-2-11)17(27)23-13-8-28-9-13/h5-7,11,13,16,26H,1-4,8-9H2,(H,22,24)(H,23,27)
InChIKeyVEFPMRPWLHZWHB-UHFFFAOYSA-N
XLogP2.71
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.71
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-(oxetan-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide (CID 134373320) is 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide is O=C(NC1COC1)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-(oxetan-3-yl)piperidine-1-carboxamide?
The InChIKey is VEFPMRPWLHZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c19-12-5-10-7-22-24-15(10)14(6-12)16(26)18(20,21)11-1-3-25(4-2-11)17(27)23-13-8-28-9-13/h5-7,11,13,16,26H,1-4,8-9H2,(H,22,24)(H,23,27).
What are the key properties of 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide?
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(oxetan-3-yl)piperidine-1-carboxamide has a molecular weight of 414.84 g/mol, XLogP of 2.71, 4 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-(oxetan-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 134373320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).