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YXIYYGXADQUNFI-UHFFFAOYSA-N

C18H15ClFN3O3S — CID 90182337

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C18H15ClFN3O3S/c1-27(25,26)7-6-22-18(24)16-5-2-11-9-21-10-14(17(11)23-16)13-4-3-12(19)8-15(13)20/h2-5,8-10H,6-7H2,1H3,(H,22,24)
InChIKeyYXIYYGXADQUNFI-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.86
Rot. Bonds5

About YXIYYGXADQUNFI-UHFFFAOYSA-N

YXIYYGXADQUNFI-UHFFFAOYSA-N (PubChem CID 90182337) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameYXIYYGXADQUNFI-UHFFFAOYSA-N
PubChem CID90182337
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC Name8-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C18H15ClFN3O3S/c1-27(25,26)7-6-22-18(24)16-5-2-11-9-21-10-14(17(11)23-16)13-4-3-12(19)8-15(13)20/h2-5,8-10H,6-7H2,1H3,(H,22,24)
InChIKeyYXIYYGXADQUNFI-UHFFFAOYSA-N
XLogP2.86
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of YXIYYGXADQUNFI-UHFFFAOYSA-N?
The IUPAC name of YXIYYGXADQUNFI-UHFFFAOYSA-N (CID 90182337) is 8-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for YXIYYGXADQUNFI-UHFFFAOYSA-N?
The canonical SMILES for YXIYYGXADQUNFI-UHFFFAOYSA-N is CS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3F)c2n1.
What is the InChIKey of YXIYYGXADQUNFI-UHFFFAOYSA-N?
The InChIKey is YXIYYGXADQUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c1-27(25,26)7-6-22-18(24)16-5-2-11-9-21-10-14(17(11)23-16)13-4-3-12(19)8-15(13)20/h2-5,8-10H,6-7H2,1H3,(H,22,24).
What are the key properties of YXIYYGXADQUNFI-UHFFFAOYSA-N?
YXIYYGXADQUNFI-UHFFFAOYSA-N has a molecular weight of 407.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for YXIYYGXADQUNFI-UHFFFAOYSA-N is sourced from PubChem (CID 90182337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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