4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide

C20H21ClFN3O4 — CID 166896157

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide
SMILESC=C(CCC(=O)NCc1cccc(OC)n1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN3O4/c1-13(24-19(27)12-29-15-7-8-16(21)17(22)10-15)6-9-18(26)23-11-14-4-3-5-20(25-14)28-2/h3-5,7-8,10H,1,6,9,11-12H2,2H3,(H,23,26)(H,24,27)
InChIKeyRZWBKEBOZIPQLK-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.99
Rot. Bonds10

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide (PubChem CID 166896157) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide
PubChem CID166896157
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide
SMILESC=C(CCC(=O)NCc1cccc(OC)n1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN3O4/c1-13(24-19(27)12-29-15-7-8-16(21)17(22)10-15)6-9-18(26)23-11-14-4-3-5-20(25-14)28-2/h3-5,7-8,10H,1,6,9,11-12H2,2H3,(H,23,26)(H,24,27)
InChIKeyRZWBKEBOZIPQLK-UHFFFAOYSA-N
XLogP2.99
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide (CID 166896157) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide is C=C(CCC(=O)NCc1cccc(OC)n1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide?
The InChIKey is RZWBKEBOZIPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-13(24-19(27)12-29-15-7-8-16(21)17(22)10-15)6-9-18(26)23-11-14-4-3-5-20(25-14)28-2/h3-5,7-8,10H,1,6,9,11-12H2,2H3,(H,23,26)(H,24,27).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide has a molecular weight of 421.86 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxy-2-pyridinyl)methyl]pent-4-enamide is sourced from PubChem (CID 166896157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).