[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C36H43FN2O5 — CID 164615716

IUPAC[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc(F)cn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H43FN2O5/c1-21-23-8-9-26-34(4,24(23)17-25(40)30(21)42)14-16-36(6)27-18-33(3,12-11-32(27,2)13-15-35(26,36)5)31(43)44-20-29(41)39-28-10-7-22(37)19-38-28/h7-10,17,19,27,42H,11-16,18,20H2,1-6H3,(H,38,39,41)/t27-,32-,33-,34+,35-,36+/m1/s1
InChIKeyMUENUQLHXOINNW-JIYWGDHNSA-N
MW602.75 g/mol
LogP7.33
Rot. Bonds4

About [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 164615716) has the molecular formula C36H43FN2O5 and a molecular weight of 602.75 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID164615716
Molecular FormulaC36H43FN2O5
Molecular Weight602.75 g/mol
Exact Mass602.32
IUPAC Name[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc(F)cn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H43FN2O5/c1-21-23-8-9-26-34(4,24(23)17-25(40)30(21)42)14-16-36(6)27-18-33(3,12-11-32(27,2)13-15-35(26,36)5)31(43)44-20-29(41)39-28-10-7-22(37)19-38-28/h7-10,17,19,27,42H,11-16,18,20H2,1-6H3,(H,38,39,41)/t27-,32-,33-,34+,35-,36+/m1/s1
InChIKeyMUENUQLHXOINNW-JIYWGDHNSA-N
XLogP7.33
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 164615716) is [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc(F)cn4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is MUENUQLHXOINNW-JIYWGDHNSA-N. The full InChI is InChI=1S/C36H43FN2O5/c1-21-23-8-9-26-34(4,24(23)17-25(40)30(21)42)14-16-36(6)27-18-33(3,12-11-32(27,2)13-15-35(26,36)5)31(43)44-20-29(41)39-28-10-7-22(37)19-38-28/h7-10,17,19,27,42H,11-16,18,20H2,1-6H3,(H,38,39,41)/t27-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 602.75 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 164615716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).