4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol

C21H21Cl2FN4O3 — CID 71727717

IUPAC4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCOCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O3/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-26-21(18)25)13-8-27-28(9-13)16-4-5-30-10-17(16)29/h2-3,6-9,11,16-17,29H,4-5,10H2,1H3,(H2,25,26)/t11-,16?,17?/m1/s1
InChIKeyRFGIOKAFDWXWAD-LBWKMTJJSA-N
MW467.33 g/mol
LogP4.44
Rot. Bonds5

About 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol

4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol (PubChem CID 71727717) has the molecular formula C21H21Cl2FN4O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
PubChem CID71727717
Molecular FormulaC21H21Cl2FN4O3
Molecular Weight467.33 g/mol
Exact Mass466.10
IUPAC Name4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCOCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O3/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-26-21(18)25)13-8-27-28(9-13)16-4-5-30-10-17(16)29/h2-3,6-9,11,16-17,29H,4-5,10H2,1H3,(H2,25,26)/t11-,16?,17?/m1/s1
InChIKeyRFGIOKAFDWXWAD-LBWKMTJJSA-N
XLogP4.44
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol?
The IUPAC name of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol (CID 71727717) is 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol.
What is the SMILES notation for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol?
The canonical SMILES for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol is C[C@@H](Oc1cc(-c2cnn(C3CCOCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol?
The InChIKey is RFGIOKAFDWXWAD-LBWKMTJJSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O3/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-26-21(18)25)13-8-27-28(9-13)16-4-5-30-10-17(16)29/h2-3,6-9,11,16-17,29H,4-5,10H2,1H3,(H2,25,26)/t11-,16?,17?/m1/s1.
What are the key properties of 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol?
4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol has a molecular weight of 467.33 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol is sourced from PubChem (CID 71727717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).