sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate

C27H22ClF4N4NaO9 — CID 163197258

IUPACsodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(F)c2)ccn1.[Na+]
InChIInChI=1S/C27H23ClF4N4O9.Na/c1-33-23(40)18-10-13(6-7-34-18)44-12-3-5-17(16(29)9-12)35-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(45-24)25(41)42;/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42);/q;+1/p-1/t19-,20+,21-,22+,24?;/m1./s1
InChIKeyVTVUDNOZUGLOJD-ZUBYGLEOSA-M
MW680.93 g/mol
LogP-1.36
Rot. Bonds7

About sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 163197258) has the molecular formula C27H22ClF4N4NaO9 and a molecular weight of 680.93 g/mol. Its IUPAC name is sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID163197258
Molecular FormulaC27H22ClF4N4NaO9
Molecular Weight680.93 g/mol
Exact Mass680.09
IUPAC Namesodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(F)c2)ccn1.[Na+]
InChIInChI=1S/C27H23ClF4N4O9.Na/c1-33-23(40)18-10-13(6-7-34-18)44-12-3-5-17(16(29)9-12)35-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(45-24)25(41)42;/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42);/q;+1/p-1/t19-,20+,21-,22+,24?;/m1./s1
InChIKeyVTVUDNOZUGLOJD-ZUBYGLEOSA-M
XLogP-1.36
TPSA193.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.93
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
CID 135213694
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87279788
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-N'-[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 154633283

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate (CID 163197258) is sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate is CNC(=O)c1cc(Oc2ccc(NC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)c(F)c2)ccn1.[Na+].
What is the InChIKey of sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is VTVUDNOZUGLOJD-ZUBYGLEOSA-M. The full InChI is InChI=1S/C27H23ClF4N4O9.Na/c1-33-23(40)18-10-13(6-7-34-18)44-12-3-5-17(16(29)9-12)35-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(45-24)25(41)42;/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42);/q;+1/p-1/t19-,20+,21-,22+,24?;/m1./s1.
What are the key properties of sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 680.93 g/mol, XLogP of -1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 163197258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).