4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline

C26H26Cl2FN5O2 — CID 134593707

IUPAC4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline
SMILES[H]/N=C(C(/F)=C\c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C26H26Cl2FN5O2/c1-16(25-21(27)13-32-14-22(25)28)36-19-4-5-24(30)20(11-19)26(31)23(29)10-17-2-3-18(33-12-17)15-34-6-8-35-9-7-34/h2-5,10-14,16,31H,6-9,15,30H2,1H3/b23-10+,31-26+/t16-/m1/s1
InChIKeyBHCWVSGJQIJDBQ-DIHFOBPLSA-N
MW530.43 g/mol
LogP5.72
Rot. Bonds8

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline (PubChem CID 134593707) has the molecular formula C26H26Cl2FN5O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline
PubChem CID134593707
Molecular FormulaC26H26Cl2FN5O2
Molecular Weight530.43 g/mol
Exact Mass529.14
IUPAC Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline
SMILES[H]/N=C(C(/F)=C\c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C26H26Cl2FN5O2/c1-16(25-21(27)13-32-14-22(25)28)36-19-4-5-24(30)20(11-19)26(31)23(29)10-17-2-3-18(33-12-17)15-34-6-8-35-9-7-34/h2-5,10-14,16,31H,6-9,15,30H2,1H3/b23-10+,31-26+/t16-/m1/s1
InChIKeyBHCWVSGJQIJDBQ-DIHFOBPLSA-N
XLogP5.72
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline (CID 134593707) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline is [H]/N=C(C(/F)=C\c1ccc(CN2CCOCC2)nc1)\c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The InChIKey is BHCWVSGJQIJDBQ-DIHFOBPLSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O2/c1-16(25-21(27)13-32-14-22(25)28)36-19-4-5-24(30)20(11-19)26(31)23(29)10-17-2-3-18(33-12-17)15-34-6-8-35-9-7-34/h2-5,10-14,16,31H,6-9,15,30H2,1H3/b23-10+,31-26+/t16-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline has a molecular weight of 530.43 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-2-fluoro-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enimidoyl]aniline is sourced from PubChem (CID 134593707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).