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

C22H26Cl2FN5O — CID 68518714

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine
SMILESC[C@@H](OC1(N)C=C(c2cnn(C3CCN(C)CC3)c2)C=NC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H26Cl2FN5O/c1-14(20-18(23)3-4-19(25)21(20)24)31-22(26)9-15(10-27-13-22)16-11-28-30(12-16)17-5-7-29(2)8-6-17/h3-4,9-12,14,17H,5-8,13,26H2,1-2H3/t14-,22?/m1/s1
InChIKeyAAANLRHXAYGFBG-HNNQXCQYSA-N
MW466.39 g/mol
LogP4.50
Rot. Bonds5

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine (PubChem CID 68518714) has the molecular formula C22H26Cl2FN5O and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine
PubChem CID68518714
Molecular FormulaC22H26Cl2FN5O
Molecular Weight466.39 g/mol
Exact Mass465.15
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine
SMILESC[C@@H](OC1(N)C=C(c2cnn(C3CCN(C)CC3)c2)C=NC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H26Cl2FN5O/c1-14(20-18(23)3-4-19(25)21(20)24)31-22(26)9-15(10-27-13-22)16-11-28-30(12-16)17-5-7-29(2)8-6-17/h3-4,9-12,14,17H,5-8,13,26H2,1-2H3/t14-,22?/m1/s1
InChIKeyAAANLRHXAYGFBG-HNNQXCQYSA-N
XLogP4.50
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine
CID 164611678
(2R)-2-(4-chlorophenyl)-4-[3-(4-methylpyrazol-1-yl)propyl]morpholine
CID 95549316
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyridin-2-one
CID 72950620
(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine
CID 88999357
tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90419304
Tert-butyl 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxy-6-imino-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90419306
tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90436380
2-[4-[4-[(3E,5E)-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hepta-1,3,5-trien-3-yl]pyrazol-1-yl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 117607362
2-[4-[4-[(3E,5E)-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hepta-1,3,5-trien-3-yl]pyrazol-1-yl]piperidin-1-yl]-N-ethylacetamide
CID 117607363
tert-butyl N-[4-[4-[4-[(3E,5Z)-6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hepta-1,3,5-trien-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutyl]carbamate
CID 117607386
(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide
CID 118439018
1-[4-[4-[3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 123142427

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine (CID 68518714) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine is C[C@@H](OC1(N)C=C(c2cnn(C3CCN(C)CC3)c2)C=NC1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine?
The InChIKey is AAANLRHXAYGFBG-HNNQXCQYSA-N. The full InChI is InChI=1S/C22H26Cl2FN5O/c1-14(20-18(23)3-4-19(25)21(20)24)31-22(26)9-15(10-27-13-22)16-11-28-30(12-16)17-5-7-29(2)8-6-17/h3-4,9-12,14,17H,5-8,13,26H2,1-2H3/t14-,22?/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine has a molecular weight of 466.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine is sourced from PubChem (CID 68518714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).