2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine

C29H23ClFN5O2S — CID 71008380

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine
SMILESO=S(=O)(c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1)N1CCNCC1
InChIInChI=1S/C29H23ClFN5O2S/c30-22-6-7-27(31)26(15-22)28-16-25(24-5-2-8-34-29(24)35-28)21-13-20(17-33-18-21)19-3-1-4-23(14-19)39(37,38)36-11-9-32-10-12-36/h1-8,13-18,32H,9-12H2
InChIKeyZRFHNSRZUYKLCC-UHFFFAOYSA-N
MW560.05 g/mol
LogP5.41
Rot. Bonds5

About 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine (PubChem CID 71008380) has the molecular formula C29H23ClFN5O2S and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine
PubChem CID71008380
Molecular FormulaC29H23ClFN5O2S
Molecular Weight560.05 g/mol
Exact Mass559.12
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine
SMILESO=S(=O)(c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1)N1CCNCC1
InChIInChI=1S/C29H23ClFN5O2S/c30-22-6-7-27(31)26(15-22)28-16-25(24-5-2-8-34-29(24)35-28)21-13-20(17-33-18-21)19-3-1-4-23(14-19)39(37,38)36-11-9-32-10-12-36/h1-8,13-18,32H,9-12H2
InChIKeyZRFHNSRZUYKLCC-UHFFFAOYSA-N
XLogP5.41
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine (CID 71008380) is 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine is O=S(=O)(c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1)N1CCNCC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is ZRFHNSRZUYKLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O2S/c30-22-6-7-27(31)26(15-22)28-16-25(24-5-2-8-34-29(24)35-28)21-13-20(17-33-18-21)19-3-1-4-23(14-19)39(37,38)36-11-9-32-10-12-36/h1-8,13-18,32H,9-12H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 560.05 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 71008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).