1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide

C28H26FN5O4S — CID 134262112

IUPAC1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C3CC3)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2
InChIInChI=1S/C28H26FN5O4S/c1-38-26-15-22(20-5-2-4-19(14-20)18-7-8-18)23(29)16-25(26)34-24-11-13-33(17-21(24)9-10-28(34)35)39(36,37)32-27-6-3-12-30-31-27/h2-6,9-10,12,14-16,18H,7-8,11,13,17H2,1H3,(H,31,32)
InChIKeyPBCTYCMCCWQNEF-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide

1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide (PubChem CID 134262112) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
PubChem CID134262112
Molecular FormulaC28H26FN5O4S
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC Name1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C3CC3)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2
InChIInChI=1S/C28H26FN5O4S/c1-38-26-15-22(20-5-2-4-19(14-20)18-7-8-18)23(29)16-25(26)34-24-11-13-33(17-21(24)9-10-28(34)35)39(36,37)32-27-6-3-12-30-31-27/h2-6,9-10,12,14-16,18H,7-8,11,13,17H2,1H3,(H,31,32)
InChIKeyPBCTYCMCCWQNEF-UHFFFAOYSA-N
XLogP4.03
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide?
The IUPAC name of 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide (CID 134262112) is 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide.
What is the SMILES notation for 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide?
The canonical SMILES for 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide is COc1cc(-c2cccc(C3CC3)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.
What is the InChIKey of 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide?
The InChIKey is PBCTYCMCCWQNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-38-26-15-22(20-5-2-4-19(14-20)18-7-8-18)23(29)16-25(26)34-24-11-13-33(17-21(24)9-10-28(34)35)39(36,37)32-27-6-3-12-30-31-27/h2-6,9-10,12,14-16,18H,7-8,11,13,17H2,1H3,(H,31,32).
What are the key properties of 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide?
1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide has a molecular weight of 547.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide is sourced from PubChem (CID 134262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).