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

C21H21Cl2F2N5O — CID 78160907

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2F2N5O/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-28-21(18)26)13-8-29-30(10-13)17-4-5-27-9-16(17)25/h2-3,6-8,10-11,16-17,27H,4-5,9H2,1H3,(H2,26,28)
InChIKeyBKLRFQFMWXJQHQ-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.99
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 78160907) has the molecular formula C21H21Cl2F2N5O and a molecular weight of 468.34 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID78160907
Molecular FormulaC21H21Cl2F2N5O
Molecular Weight468.34 g/mol
Exact Mass467.11
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2F2N5O/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-28-21(18)26)13-8-29-30(10-13)17-4-5-27-9-16(17)25/h2-3,6-8,10-11,16-17,27H,4-5,9H2,1H3,(H2,26,28)
InChIKeyBKLRFQFMWXJQHQ-UHFFFAOYSA-N
XLogP4.99
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.99
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

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
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidin-3-ol
CID 78160804
5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine;ethane
CID 143190162
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,5-trifluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 78161059
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
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-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158674687
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]oxan-3-ol
CID 71727717
[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 86269799
3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 146185142
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 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 78160907) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCNCC3F)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is BKLRFQFMWXJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N5O/c1-11(19-14(22)2-3-15(24)20(19)23)31-18-6-12(7-28-21(18)26)13-8-29-30(10-13)17-4-5-27-9-16(17)25/h2-3,6-8,10-11,16-17,27H,4-5,9H2,1H3,(H2,26,28).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 468.34 g/mol, XLogP of 4.99, 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-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 78160907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).