4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline

C28H29Cl2FN4O2 — CID 166462181

IUPAC4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc2c(c1)CCC1(CCN(CC)CC1)O2)c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C28H29Cl2FN4O2/c1-2-35-11-9-28(10-12-35)8-7-17-13-18(3-6-24(17)37-28)26(33)20-14-19(4-5-23(20)32)36-16-21-22(29)15-34-27(31)25(21)30/h3-6,13-15,33H,2,7-12,16,32H2,1H3/b33-26+
InChIKeyKRLJRIQWTZXNJY-MHTZHOPKSA-N
MW543.47 g/mol
LogP6.28
Rot. Bonds6

About 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline

4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline (PubChem CID 166462181) has the molecular formula C28H29Cl2FN4O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
PubChem CID166462181
Molecular FormulaC28H29Cl2FN4O2
Molecular Weight543.47 g/mol
Exact Mass542.17
IUPAC Name4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc2c(c1)CCC1(CCN(CC)CC1)O2)c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C28H29Cl2FN4O2/c1-2-35-11-9-28(10-12-35)8-7-17-13-18(3-6-24(17)37-28)26(33)20-14-19(4-5-23(20)32)36-16-21-22(29)15-34-27(31)25(21)30/h3-6,13-15,33H,2,7-12,16,32H2,1H3/b33-26+
InChIKeyKRLJRIQWTZXNJY-MHTZHOPKSA-N
XLogP6.28
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The IUPAC name of 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline (CID 166462181) is 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline.
What is the SMILES notation for 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The canonical SMILES for 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline is [H]/N=C(\c1ccc2c(c1)CCC1(CCN(CC)CC1)O2)c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
The InChIKey is KRLJRIQWTZXNJY-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O2/c1-2-35-11-9-28(10-12-35)8-7-17-13-18(3-6-24(17)37-28)26(33)20-14-19(4-5-23(20)32)36-16-21-22(29)15-34-27(31)25(21)30/h3-6,13-15,33H,2,7-12,16,32H2,1H3/b33-26+.
What are the key properties of 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline?
4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline has a molecular weight of 543.47 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline is sourced from PubChem (CID 166462181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).