4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol

C26H29FN4O4S — CID 142371062

IUPAC4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol
SMILESCS(=O)(O)(Nc1ccc(-c2cc(CC[C@@H]3CNCCO3)c3cn[nH]c3c2)cc1)c1cc(O)ccc1F
InChIInChI=1S/C26H29FN4O4S/c1-36(33,34,26-14-21(32)7-9-24(26)27)31-20-5-2-17(3-6-20)19-12-18(23-16-29-30-25(23)13-19)4-8-22-15-28-10-11-35-22/h2-3,5-7,9,12-14,16,22,28,32H,4,8,10-11,15H2,1H3,(H,29,30)(H2,31,33,34)/t22-/m1/s1
InChIKeyFHRVCMWAGJUESG-JOCHJYFZSA-N
MW512.61 g/mol
LogP4.30
Rot. Bonds7

About 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol

4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol (PubChem CID 142371062) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol.

Molecular Properties

Compound Name4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol
PubChem CID142371062
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol
SMILESCS(=O)(O)(Nc1ccc(-c2cc(CC[C@@H]3CNCCO3)c3cn[nH]c3c2)cc1)c1cc(O)ccc1F
InChIInChI=1S/C26H29FN4O4S/c1-36(33,34,26-14-21(32)7-9-24(26)27)31-20-5-2-17(3-6-20)19-12-18(23-16-29-30-25(23)13-19)4-8-22-15-28-10-11-35-22/h2-3,5-7,9,12-14,16,22,28,32H,4,8,10-11,15H2,1H3,(H,29,30)(H2,31,33,34)/t22-/m1/s1
InChIKeyFHRVCMWAGJUESG-JOCHJYFZSA-N
XLogP4.30
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol?
The IUPAC name of 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol (CID 142371062) is 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol.
What is the SMILES notation for 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol?
The canonical SMILES for 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol is CS(=O)(O)(Nc1ccc(-c2cc(CC[C@@H]3CNCCO3)c3cn[nH]c3c2)cc1)c1cc(O)ccc1F.
What is the InChIKey of 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol?
The InChIKey is FHRVCMWAGJUESG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-36(33,34,26-14-21(32)7-9-24(26)27)31-20-5-2-17(3-6-20)19-12-18(23-16-29-30-25(23)13-19)4-8-22-15-28-10-11-35-22/h2-3,5-7,9,12-14,16,22,28,32H,4,8,10-11,15H2,1H3,(H,29,30)(H2,31,33,34)/t22-/m1/s1.
What are the key properties of 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol?
4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol has a molecular weight of 512.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[hydroxy-methyl-[4-[4-[2-[(2R)-morpholin-2-yl]ethyl]-1H-indazol-6-yl]anilino]-oxo-λ6-sulfanyl]phenol is sourced from PubChem (CID 142371062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).