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

C20H20Cl2FN5O — CID 11647760

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-6-12(7-26-20(17)24)13-8-27-28(10-13)14-4-5-25-9-14/h2-3,6-8,10-11,14,25H,4-5,9H2,1H3,(H2,24,26)/t11?,14-/m0/s1
InChIKeyFOYJLDDDNZOYPZ-IAXJKZSUSA-N
MW436.32 g/mol
LogP4.65
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 11647760) has the molecular formula C20H20Cl2FN5O and a molecular weight of 436.32 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID11647760
Molecular FormulaC20H20Cl2FN5O
Molecular Weight436.32 g/mol
Exact Mass435.10
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-6-12(7-26-20(17)24)13-8-27-28(10-13)14-4-5-25-9-14/h2-3,6-8,10-11,14,25H,4-5,9H2,1H3,(H2,24,26)/t11?,14-/m0/s1
InChIKeyFOYJLDDDNZOYPZ-IAXJKZSUSA-N
XLogP4.65
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.65
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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Related Compounds

Crizotinib
CID 11626560
3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
CID 11597571
(S)-Crizotinib
CID 56671814
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 73386634
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72199381
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 76973766
IR-Crizotinib
CID 155521146
3-[(R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyrazin-2-ylamine
CID 11503332
5-[1-(Azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 11575401
4-(4-{6-Amino-5-[1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-ylmethyl)-tetrahydro-pyran-4-ol
CID 11576617
3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-[1-(tetrahydro-pyran-4-yl)-1H-pyrazol-4-yl]-pyridin-2-ylamine
CID 11612136
3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 11625675

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine (CID 11647760) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is FOYJLDDDNZOYPZ-IAXJKZSUSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-6-12(7-26-20(17)24)13-8-27-28(10-13)14-4-5-25-9-14/h2-3,6-8,10-11,14,25H,4-5,9H2,1H3,(H2,24,26)/t11?,14-/m0/s1.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 436.32 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 11647760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).