ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

C19H17Cl2FN4O3 — CID 91577991

IUPACethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)c2)c1
InChIInChI=1S/C19H17Cl2FN4O3/c1-2-28-19(27)11-8-25-26(10-11)12-7-16(18(23)24-9-12)29-6-5-13-14(20)3-4-15(22)17(13)21/h3-4,7-10H,2,5-6H2,1H3,(H2,23,24)
InChIKeyDLFFWQKMTWAAOX-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.09
Rot. Bonds7

About ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate

ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (PubChem CID 91577991) has the molecular formula C19H17Cl2FN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
PubChem CID91577991
Molecular FormulaC19H17Cl2FN4O3
Molecular Weight439.27 g/mol
Exact Mass438.07
IUPAC Nameethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)c2)c1
InChIInChI=1S/C19H17Cl2FN4O3/c1-2-28-19(27)11-8-25-26(10-11)12-7-16(18(23)24-9-12)29-6-5-13-14(20)3-4-15(22)17(13)21/h3-4,7-10H,2,5-6H2,1H3,(H2,23,24)
InChIKeyDLFFWQKMTWAAOX-UHFFFAOYSA-N
XLogP4.09
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
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
3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-((S)-1-pyrrolidin-3-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine
CID 11647760
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
CID 11656580

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate (CID 91577991) is ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)c2)c1.
What is the InChIKey of ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is DLFFWQKMTWAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3/c1-2-28-19(27)11-8-25-26(10-11)12-7-16(18(23)24-9-12)29-6-5-13-14(20)3-4-15(22)17(13)21/h3-4,7-10H,2,5-6H2,1H3,(H2,23,24).
What are the key properties of ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate?
ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 439.27 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 91577991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).