(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide

C21H28F2N4O2 — CID 130349606

IUPAC(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide
SMILESC=N/C=C\CC=C(CC(=C)C(=O)NCCF)N(C)Cc1cc(F)c(C)nc1OC
InChIInChI=1S/C21H28F2N4O2/c1-15(20(28)25-11-9-22)12-18(8-6-7-10-24-3)27(4)14-17-13-19(23)16(2)26-21(17)29-5/h7-8,10,13H,1,3,6,9,11-12,14H2,2,4-5H3,(H,25,28)/b10-7-,18-8?
InChIKeyWYEFKYSVNYEWTI-KFXTYWAGSA-N
MW406.48 g/mol
LogP3.49
Rot. Bonds12

About (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide

(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide (PubChem CID 130349606) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide.

Molecular Properties

Compound Name(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide
PubChem CID130349606
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide
SMILESC=N/C=C\CC=C(CC(=C)C(=O)NCCF)N(C)Cc1cc(F)c(C)nc1OC
InChIInChI=1S/C21H28F2N4O2/c1-15(20(28)25-11-9-22)12-18(8-6-7-10-24-3)27(4)14-17-13-19(23)16(2)26-21(17)29-5/h7-8,10,13H,1,3,6,9,11-12,14H2,2,4-5H3,(H,25,28)/b10-7-,18-8?
InChIKeyWYEFKYSVNYEWTI-KFXTYWAGSA-N
XLogP3.49
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide?
The IUPAC name of (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide (CID 130349606) is (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide.
What is the SMILES notation for (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide?
The canonical SMILES for (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide is C=N/C=C\CC=C(CC(=C)C(=O)NCCF)N(C)Cc1cc(F)c(C)nc1OC.
What is the InChIKey of (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide?
The InChIKey is WYEFKYSVNYEWTI-KFXTYWAGSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-15(20(28)25-11-9-22)12-18(8-6-7-10-24-3)27(4)14-17-13-19(23)16(2)26-21(17)29-5/h7-8,10,13H,1,3,6,9,11-12,14H2,2,4-5H3,(H,25,28)/b10-7-,18-8?.
What are the key properties of (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide?
(7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide has a molecular weight of 406.48 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-(2-fluoroethyl)-4-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl-methylamino]-2-methylidene-8-(methylideneamino)octa-4,7-dienamide is sourced from PubChem (CID 130349606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).