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

C21H20Cl2F3N5O — CID 71728094

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3[C@H](F)CNC[C@H]3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H20Cl2F3N5O/c1-10(18-13(22)2-3-14(24)19(18)23)32-17-4-11(5-29-21(17)27)12-6-30-31(9-12)20-15(25)7-28-8-16(20)26/h2-6,9-10,15-16,20,28H,7-8H2,1H3,(H2,27,29)/t10-,15-,16-/m1/s1
InChIKeyTUJNYXGJMPGFNF-UHNFBRDESA-N
MW486.33 g/mol
LogP4.93
Rot. Bonds5

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 71728094) has the molecular formula C21H20Cl2F3N5O and a molecular weight of 486.33 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID71728094
Molecular FormulaC21H20Cl2F3N5O
Molecular Weight486.33 g/mol
Exact Mass485.10
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3[C@H](F)CNC[C@H]3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H20Cl2F3N5O/c1-10(18-13(22)2-3-14(24)19(18)23)32-17-4-11(5-29-21(17)27)12-6-30-31(9-12)20-15(25)7-28-8-16(20)26/h2-6,9-10,15-16,20,28H,7-8H2,1H3,(H2,27,29)/t10-,15-,16-/m1/s1
InChIKeyTUJNYXGJMPGFNF-UHNFBRDESA-N
XLogP4.93
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 71728094) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3[C@H](F)CNC[C@H]3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is TUJNYXGJMPGFNF-UHNFBRDESA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O/c1-10(18-13(22)2-3-14(24)19(18)23)32-17-4-11(5-29-21(17)27)12-6-30-31(9-12)20-15(25)7-28-8-16(20)26/h2-6,9-10,15-16,20,28H,7-8H2,1H3,(H2,27,29)/t10-,15-,16-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 486.33 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3R,5R)-3,5-difluoropiperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 71728094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).