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

C20H20Cl2FN5O2 — CID 78160804

IUPAC4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
SMILESCC(Oc1cc(-c2cnn(C3CNCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O2/c1-10(18-13(21)2-3-14(23)19(18)22)30-17-4-11(5-26-20(17)24)12-6-27-28(9-12)15-7-25-8-16(15)29/h2-6,9-10,15-16,25,29H,7-8H2,1H3,(H2,24,26)
InChIKeyXHVAHLFVLRFLQL-UHFFFAOYSA-N
MW452.32 g/mol
LogP3.62
Rot. Bonds5

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

4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol (PubChem CID 78160804) has the molecular formula C20H20Cl2FN5O2 and a molecular weight of 452.32 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
PubChem CID78160804
Molecular FormulaC20H20Cl2FN5O2
Molecular Weight452.32 g/mol
Exact Mass451.10
IUPAC Name4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
SMILESCC(Oc1cc(-c2cnn(C3CNCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O2/c1-10(18-13(21)2-3-14(23)19(18)22)30-17-4-11(5-26-20(17)24)12-6-27-28(9-12)15-7-25-8-16(15)29/h2-6,9-10,15-16,25,29H,7-8H2,1H3,(H2,24,26)
InChIKeyXHVAHLFVLRFLQL-UHFFFAOYSA-N
XLogP3.62
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine;ethane
CID 143190162
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
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 78160907
5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 71722447
4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
CID 71727717
5-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 78160487
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 78161059
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,3,3,4,5,5-heptadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 72704433
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide
CID 11547471
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158674687
1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 126710572
5-[1-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 78160439

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol?
The IUPAC name of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol (CID 78160804) is 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol is CC(Oc1cc(-c2cnn(C3CNCC3O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol?
The InChIKey is XHVAHLFVLRFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O2/c1-10(18-13(21)2-3-14(23)19(18)22)30-17-4-11(5-26-20(17)24)12-6-27-28(9-12)15-7-25-8-16(15)29/h2-6,9-10,15-16,25,29H,7-8H2,1H3,(H2,24,26).
What are the key properties of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol?
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol has a molecular weight of 452.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 78160804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).