6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine

C23H33ClFN3O — CID 142877809

IUPAC6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine
SMILESCC(C)c1cc(Nc2cc(F)ccc2Cl)ncc1C=O.CCC(CC)CCNC
InChIInChI=1S/C15H14ClFN2O.C8H19N/c1-9(2)12-6-15(18-7-10(12)8-20)19-14-5-11(17)3-4-13(14)16;1-4-8(5-2)6-7-9-3/h3-9H,1-2H3,(H,18,19);8-9H,4-7H2,1-3H3
InChIKeyFECMAZUIKNWROY-UHFFFAOYSA-N
MW421.99 g/mol
LogP6.59
Rot. Bonds9

About 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine

6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine (PubChem CID 142877809) has the molecular formula C23H33ClFN3O and a molecular weight of 421.99 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine.

Molecular Properties

Compound Name6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine
PubChem CID142877809
Molecular FormulaC23H33ClFN3O
Molecular Weight421.99 g/mol
Exact Mass421.23
IUPAC Name6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine
SMILESCC(C)c1cc(Nc2cc(F)ccc2Cl)ncc1C=O.CCC(CC)CCNC
InChIInChI=1S/C15H14ClFN2O.C8H19N/c1-9(2)12-6-15(18-7-10(12)8-20)19-14-5-11(17)3-4-13(14)16;1-4-8(5-2)6-7-9-3/h3-9H,1-2H3,(H,18,19);8-9H,4-7H2,1-3H3
InChIKeyFECMAZUIKNWROY-UHFFFAOYSA-N
XLogP6.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenylamino)-N,N-diethylnicotinamide
CID 23725212
Nvp-cee321
CID 129165016
2-(4-Chloro-phenyl)-5-methyl-1H-[1,8]naphthyridin-4-one
CID 386582
1, 2-(3-Chlorophenyl)-5-methyl-
CID 386587
6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 10385575
4-cyclopropyl-6-(2,4-dichlorophenylamino)-N-((tetrahydro-2H-pyran-4-yl)methyl)nicotinamide
CID 11154357
6-(3-chloroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 11349671
6-(3-Chlorophenylamino)-N-(4-fluorobenzyl)-4-isopropyl-nicotinamide
CID 17984783
6-(2,4-Dichloro-phenylamino)-N-(tetrahydropyran-4-ylmethyl)-4-trifluoromethyl-nicotinamide
CID 17984800
Rac-(6-(4-chlorophenylamino)pyridin-3-yl)(3-methylpiperidin-1-yl)methanone
CID 23725277
4-tert-butyl-6-(2,4-dichlorophenylamino)-N-((tetrahydro-2H-pyran-4-yl)methyl)nicotinamide
CID 25181419
6-(2,4-dichlorophenylamino)-4-isopropyl-N-((tetrahydro-2H-pyran-4-yl)methyl)nicotinamide
CID 44569927

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine?
The IUPAC name of 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine (CID 142877809) is 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine.
What is the SMILES notation for 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine?
The canonical SMILES for 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine is CC(C)c1cc(Nc2cc(F)ccc2Cl)ncc1C=O.CCC(CC)CCNC.
What is the InChIKey of 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine?
The InChIKey is FECMAZUIKNWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O.C8H19N/c1-9(2)12-6-15(18-7-10(12)8-20)19-14-5-11(17)3-4-13(14)16;1-4-8(5-2)6-7-9-3/h3-9H,1-2H3,(H,18,19);8-9H,4-7H2,1-3H3.
What are the key properties of 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine?
6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine has a molecular weight of 421.99 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine is sourced from PubChem (CID 142877809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).