3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one

C45H44F4N6O2S2 — CID 143328880

IUPAC3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one
SMILESCC(C)(CCCCCCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1)CCCOc1ccc(Nc2nc(-c3cc4cccnc4[nH]c3=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C45H44F4N6O2S2/c1-44(2,21-6-4-3-5-9-29-11-17-33(18-12-29)51-42-53-37(27-58-42)30-13-15-32(46)16-14-30)22-8-24-57-39-20-19-34(26-36(39)45(47,48)49)52-43-54-38(28-59-43)35-25-31-10-7-23-50-40(31)55-41(35)56/h7,10-20,23,25-28H,3-6,8-9,21-22,24H2,1-2H3,(H,51,53)(H,52,54)(H,50,55,56)
InChIKeyXRULVNQTEBXBIE-UHFFFAOYSA-N
MW841.01 g/mol
LogP13.19
Rot. Bonds18

About 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one

3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one (PubChem CID 143328880) has the molecular formula C45H44F4N6O2S2 and a molecular weight of 841.01 g/mol. Its IUPAC name is 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one
PubChem CID143328880
Molecular FormulaC45H44F4N6O2S2
Molecular Weight841.01 g/mol
Exact Mass840.29
IUPAC Name3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one
SMILESCC(C)(CCCCCCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1)CCCOc1ccc(Nc2nc(-c3cc4cccnc4[nH]c3=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C45H44F4N6O2S2/c1-44(2,21-6-4-3-5-9-29-11-17-33(18-12-29)51-42-53-37(27-58-42)30-13-15-32(46)16-14-30)22-8-24-57-39-20-19-34(26-36(39)45(47,48)49)52-43-54-38(28-59-43)35-25-31-10-7-23-50-40(31)55-41(35)56/h7,10-20,23,25-28H,3-6,8-9,21-22,24H2,1-2H3,(H,51,53)(H,52,54)(H,50,55,56)
InChIKeyXRULVNQTEBXBIE-UHFFFAOYSA-N
XLogP13.19
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 513.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one (CID 143328880) is 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one is CC(C)(CCCCCCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1)CCCOc1ccc(Nc2nc(-c3cc4cccnc4[nH]c3=O)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one?
The InChIKey is XRULVNQTEBXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F4N6O2S2/c1-44(2,21-6-4-3-5-9-29-11-17-33(18-12-29)51-42-53-37(27-58-42)30-13-15-32(46)16-14-30)22-8-24-57-39-20-19-34(26-36(39)45(47,48)49)52-43-54-38(28-59-43)35-25-31-10-7-23-50-40(31)55-41(35)56/h7,10-20,23,25-28H,3-6,8-9,21-22,24H2,1-2H3,(H,51,53)(H,52,54)(H,50,55,56).
What are the key properties of 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one?
3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one has a molecular weight of 841.01 g/mol, XLogP of 13.19, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[10-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-4,4-dimethyldecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 143328880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).