(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide

C23H28Cl2FN5O2 — CID 118439018

IUPAC(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide
SMILESCC(C)=C(/C=C(\N)C(=O)Nc1cnn(C2CCNCC2)c1)OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H28Cl2FN5O2/c1-13(2)20(33-14(3)21-17(24)4-5-18(26)22(21)25)10-19(27)23(32)30-15-11-29-31(12-15)16-6-8-28-9-7-16/h4-5,10-12,14,16,28H,6-9,27H2,1-3H3,(H,30,32)/b19-10-
InChIKeyZJGQFIKCDNLRHN-GRSHGNNSSA-N
MW496.41 g/mol
LogP5.11
Rot. Bonds7

About (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide

(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide (PubChem CID 118439018) has the molecular formula C23H28Cl2FN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide
PubChem CID118439018
Molecular FormulaC23H28Cl2FN5O2
Molecular Weight496.41 g/mol
Exact Mass495.16
IUPAC Name(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide
SMILESCC(C)=C(/C=C(\N)C(=O)Nc1cnn(C2CCNCC2)c1)OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H28Cl2FN5O2/c1-13(2)20(33-14(3)21-17(24)4-5-18(26)22(21)25)10-19(27)23(32)30-15-11-29-31(12-15)16-6-8-28-9-7-16/h4-5,10-12,14,16,28H,6-9,27H2,1-3H3,(H,30,32)/b19-10-
InChIKeyZJGQFIKCDNLRHN-GRSHGNNSSA-N
XLogP5.11
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide?
The IUPAC name of (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) is (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide?
The canonical SMILES for (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide is CC(C)=C(/C=C(\N)C(=O)Nc1cnn(C2CCNCC2)c1)OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide?
The InChIKey is ZJGQFIKCDNLRHN-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H28Cl2FN5O2/c1-13(2)20(33-14(3)21-17(24)4-5-18(26)22(21)25)10-19(27)23(32)30-15-11-29-31(12-15)16-6-8-28-9-7-16/h4-5,10-12,14,16,28H,6-9,27H2,1-3H3,(H,30,32)/b19-10-.
What are the key properties of (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide?
(2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide has a molecular weight of 496.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)hexa-2,4-dienamide is sourced from PubChem (CID 118439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).