3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H22ClF2N5O — CID 123322795

IUPAC3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C21H22ClF2N5O/c22-20-16(17(23)1-2-18(20)24)5-8-30-19-9-13(10-27-21(19)25)14-11-28-29(12-14)15-3-6-26-7-4-15/h1-2,9-12,15,26H,3-8H2,(H2,25,27)
InChIKeyIGBUXNCXBKHNKK-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.00
Rot. Bonds6

About 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 123322795) has the molecular formula C21H22ClF2N5O and a molecular weight of 433.89 g/mol. Its IUPAC name is 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID123322795
Molecular FormulaC21H22ClF2N5O
Molecular Weight433.89 g/mol
Exact Mass433.15
IUPAC Name3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C21H22ClF2N5O/c22-20-16(17(23)1-2-18(20)24)5-8-30-19-9-13(10-27-21(19)25)14-11-28-29(12-14)15-3-6-26-7-4-15/h1-2,9-12,15,26H,3-8H2,(H2,25,27)
InChIKeyIGBUXNCXBKHNKK-UHFFFAOYSA-N
XLogP4.00
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.00
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-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 146185142
3-[1-(2-chloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 175673274
5-(1-piperidin-4-ylpyrazol-4-yl)-3-[(1S)-1,2,2,2-tetradeuterio-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 72704813
3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
CID 118625534
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-[1-(3-fluoro-2,6-dimethylphenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72679528
3-[(2-methoxyphenyl)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 162656396
3-[5-(2,6-dichloro-3-fluorophenyl)-1H-imidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 141449973
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine
CID 90961480
[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
[2-[1-[[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]oxy]ethyl]-4-fluorophenyl]methanol
CID 158968110
4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]piperidin-4-ol
CID 91405872

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 123322795) is 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is IGBUXNCXBKHNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O/c22-20-16(17(23)1-2-18(20)24)5-8-30-19-9-13(10-27-21(19)25)14-11-28-29(12-14)15-3-6-26-7-4-15/h1-2,9-12,15,26H,3-8H2,(H2,25,27).
What are the key properties of 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 433.89 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 123322795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).