5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C20H18Cl2F3N5O2 — CID 71727390

IUPAC5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3C(N)COC3(F)F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H18Cl2F3N5O2/c1-9(16-12(21)2-3-13(23)17(16)22)32-15-4-10(5-28-19(15)27)11-6-29-30(7-11)18-14(26)8-31-20(18,24)25/h2-7,9,14,18H,8,26H2,1H3,(H2,27,28)/t9-,14?,18?/m1/s1
InChIKeyLPUVFMZYCVONPX-QIAVGSENSA-N
MW488.30 g/mol
LogP4.60
Rot. Bonds5

About 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 71727390) has the molecular formula C20H18Cl2F3N5O2 and a molecular weight of 488.30 g/mol. Its IUPAC name is 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID71727390
Molecular FormulaC20H18Cl2F3N5O2
Molecular Weight488.30 g/mol
Exact Mass487.08
IUPAC Name5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3C(N)COC3(F)F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H18Cl2F3N5O2/c1-9(16-12(21)2-3-13(23)17(16)22)32-15-4-10(5-28-19(15)27)11-6-29-30(7-11)18-14(26)8-31-20(18,24)25/h2-7,9,14,18H,8,26H2,1H3,(H2,27,28)/t9-,14?,18?/m1/s1
InChIKeyLPUVFMZYCVONPX-QIAVGSENSA-N
XLogP4.60
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 54.60
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 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 71727390) is 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3C(N)COC3(F)F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is LPUVFMZYCVONPX-QIAVGSENSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5O2/c1-9(16-12(21)2-3-13(23)17(16)22)32-15-4-10(5-28-19(15)27)11-6-29-30(7-11)18-14(26)8-31-20(18,24)25/h2-7,9,14,18H,8,26H2,1H3,(H2,27,28)/t9-,14?,18?/m1/s1.
What are the key properties of 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 488.30 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-amino-2,2-difluorooxolan-3-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 71727390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).