1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone

C21H20Cl2F2N4O2 — CID 134373302

IUPAC1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccnc(Cl)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-15-9-13-11-27-28-19(13)16(10-15)20(31)21(24,25)14-2-5-29(6-3-14)18(30)8-12-1-4-26-17(23)7-12/h1,4,7,9-11,14,20,31H,2-3,5-6,8H2,(H,27,28)
InChIKeyKIOAOTVBBFKBOK-UHFFFAOYSA-N
MW469.32 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone

1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone (PubChem CID 134373302) has the molecular formula C21H20Cl2F2N4O2 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone
PubChem CID134373302
Molecular FormulaC21H20Cl2F2N4O2
Molecular Weight469.32 g/mol
Exact Mass468.09
IUPAC Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccnc(Cl)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H20Cl2F2N4O2/c22-15-9-13-11-27-28-19(13)16(10-15)20(31)21(24,25)14-2-5-29(6-3-14)18(30)8-12-1-4-26-17(23)7-12/h1,4,7,9-11,14,20,31H,2-3,5-6,8H2,(H,27,28)
InChIKeyKIOAOTVBBFKBOK-UHFFFAOYSA-N
XLogP4.41
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone (CID 134373302) is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone is O=C(Cc1ccnc(Cl)c1)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone?
The InChIKey is KIOAOTVBBFKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O2/c22-15-9-13-11-27-28-19(13)16(10-15)20(31)21(24,25)14-2-5-29(6-3-14)18(30)8-12-1-4-26-17(23)7-12/h1,4,7,9-11,14,20,31H,2-3,5-6,8H2,(H,27,28).
What are the key properties of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone?
1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone has a molecular weight of 469.32 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-(2-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 134373302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).