8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C19H16ClFN4O2 — CID 58553220

IUPAC8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESCCOc1ncc(Cl)c(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F
InChIInChI=1S/C19H16ClFN4O2/c1-2-27-18-16(21)15(14(20)9-24-18)12-5-3-4-10-6-7-11(8-13(10)12)17(26)25-19(22)23/h3-9H,2H2,1H3,(H4,22,23,25,26)
InChIKeyIYCIBBMXPVEMBG-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.51
Rot. Bonds4

About 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 58553220) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID58553220
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Name8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESCCOc1ncc(Cl)c(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F
InChIInChI=1S/C19H16ClFN4O2/c1-2-27-18-16(21)15(14(20)9-24-18)12-5-3-4-10-6-7-11(8-13(10)12)17(26)25-19(22)23/h3-9H,2H2,1H3,(H4,22,23,25,26)
InChIKeyIYCIBBMXPVEMBG-UHFFFAOYSA-N
XLogP3.51
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 58553220) is 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is CCOc1ncc(Cl)c(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F.
What is the InChIKey of 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is IYCIBBMXPVEMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c1-2-27-18-16(21)15(14(20)9-24-18)12-5-3-4-10-6-7-11(8-13(10)12)17(26)25-19(22)23/h3-9H,2H2,1H3,(H4,22,23,25,26).
What are the key properties of 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-ethoxy-3-fluoro-4-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 58553220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).