(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide

C27H37FN4O — CID 144590296

IUPAC(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide
SMILESC=C/C(F)=C(\C=C(/C)C(=O)NC(C)CCN(CC)Cc1ccc(C)nc1)C1C=NC=CC1C
InChIInChI=1S/C27H37FN4O/c1-7-26(28)24(25-17-29-13-11-19(25)3)15-20(4)27(33)31-22(6)12-14-32(8-2)18-23-10-9-21(5)30-16-23/h7,9-11,13,15-17,19,22,25H,1,8,12,14,18H2,2-6H3,(H,31,33)/b20-15+,26-24-
InChIKeyWEBOERUMHXZATB-WBIFNQKVSA-N
MW452.62 g/mol
LogP5.31
Rot. Bonds11

About (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide

(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide (PubChem CID 144590296) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide
PubChem CID144590296
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide
SMILESC=C/C(F)=C(\C=C(/C)C(=O)NC(C)CCN(CC)Cc1ccc(C)nc1)C1C=NC=CC1C
InChIInChI=1S/C27H37FN4O/c1-7-26(28)24(25-17-29-13-11-19(25)3)15-20(4)27(33)31-22(6)12-14-32(8-2)18-23-10-9-21(5)30-16-23/h7,9-11,13,15-17,19,22,25H,1,8,12,14,18H2,2-6H3,(H,31,33)/b20-15+,26-24-
InChIKeyWEBOERUMHXZATB-WBIFNQKVSA-N
XLogP5.31
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide with MolForge

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Related Compounds

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CID 44557554
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CID 486868
N-(2,3-dimethylcyclohexyl)pyridine-4-carboxamide
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N-(2-methylcyclohexyl)pyridine-4-carboxamide
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3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylamide
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2-[2-Oxo-6-phenyl-3-(3-pyridin-3-ylmethyl-ureido)-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10029919

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide (CID 144590296) is (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide is C=C/C(F)=C(\C=C(/C)C(=O)NC(C)CCN(CC)Cc1ccc(C)nc1)C1C=NC=CC1C.
What is the InChIKey of (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide?
The InChIKey is WEBOERUMHXZATB-WBIFNQKVSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-7-26(28)24(25-17-29-13-11-19(25)3)15-20(4)27(33)31-22(6)12-14-32(8-2)18-23-10-9-21(5)30-16-23/h7,9-11,13,15-17,19,22,25H,1,8,12,14,18H2,2-6H3,(H,31,33)/b20-15+,26-24-.
What are the key properties of (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide?
(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide has a molecular weight of 452.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 144590296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).