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

C22H21Cl2FN4O3 — CID 78160439

IUPAC5-[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
SMILESCC(Oc1cc(-c2cnn(C3COC4CCOC43)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H21Cl2FN4O3/c1-11(19-14(23)2-3-15(25)20(19)24)32-18-6-12(7-27-22(18)26)13-8-28-29(9-13)16-10-31-17-4-5-30-21(16)17/h2-3,6-9,11,16-17,21H,4-5,10H2,1H3,(H2,26,27)
InChIKeySCLFKTMSMAHTPT-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.84
Rot. Bonds5

About 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

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 (PubChem CID 78160439) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID78160439
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name5-[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
SMILESCC(Oc1cc(-c2cnn(C3COC4CCOC43)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H21Cl2FN4O3/c1-11(19-14(23)2-3-15(25)20(19)24)32-18-6-12(7-27-22(18)26)13-8-28-29(9-13)16-10-31-17-4-5-30-21(16)17/h2-3,6-9,11,16-17,21H,4-5,10H2,1H3,(H2,26,27)
InChIKeySCLFKTMSMAHTPT-UHFFFAOYSA-N
XLogP4.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
CID 71727717
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 78160907
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
CID 78160804
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.5]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
CID 78168643
5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine;ethane
CID 143190162
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
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-oxaspiro[2.4]heptan-6-yl)pyrazol-4-yl]pyridin-2-amine
CID 78168555
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(5-oxaspiro[3.4]octan-7-yl)pyrazol-4-yl]pyridin-2-amine
CID 71748160
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine;ethane;propane
CID 155591061
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1cc(-c2cnn(C3COC4CCOC43)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 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?
The InChIKey is SCLFKTMSMAHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-11(19-14(23)2-3-15(25)20(19)24)32-18-6-12(7-27-22(18)26)13-8-28-29(9-13)16-10-31-17-4-5-30-21(16)17/h2-3,6-9,11,16-17,21H,4-5,10H2,1H3,(H2,26,27).
What are the key properties of 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?
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 has a molecular weight of 479.34 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78160439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).