[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate

C26H40F3N5O5 — CID 144600137

IUPAC[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate
SMILESC=C(CNCc1cc(C(=O)OC(CCNC(=O)C(F)(F)F)CC(=O)OC(C)C)ccn1)N(CC)CCN(C)C
InChIInChI=1S/C26H40F3N5O5/c1-7-34(13-12-33(5)6)19(4)16-30-17-21-14-20(8-10-31-21)24(36)39-22(15-23(35)38-18(2)3)9-11-32-25(37)26(27,28)29/h8,10,14,18,22,30H,4,7,9,11-13,15-17H2,1-3,5-6H3,(H,32,37)
InChIKeyOPDUFSJPAJEOEP-UHFFFAOYSA-N
MW559.63 g/mol
LogP2.50
Rot. Bonds17

About [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate

[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate (PubChem CID 144600137) has the molecular formula C26H40F3N5O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate
PubChem CID144600137
Molecular FormulaC26H40F3N5O5
Molecular Weight559.63 g/mol
Exact Mass559.30
IUPAC Name[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate
SMILESC=C(CNCc1cc(C(=O)OC(CCNC(=O)C(F)(F)F)CC(=O)OC(C)C)ccn1)N(CC)CCN(C)C
InChIInChI=1S/C26H40F3N5O5/c1-7-34(13-12-33(5)6)19(4)16-30-17-21-14-20(8-10-31-21)24(36)39-22(15-23(35)38-18(2)3)9-11-32-25(37)26(27,28)29/h8,10,14,18,22,30H,4,7,9,11-13,15-17H2,1-3,5-6H3,(H,32,37)
InChIKeyOPDUFSJPAJEOEP-UHFFFAOYSA-N
XLogP2.50
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate (CID 144600137) is [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate is C=C(CNCc1cc(C(=O)OC(CCNC(=O)C(F)(F)F)CC(=O)OC(C)C)ccn1)N(CC)CCN(C)C.
What is the InChIKey of [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate?
The InChIKey is OPDUFSJPAJEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N5O5/c1-7-34(13-12-33(5)6)19(4)16-30-17-21-14-20(8-10-31-21)24(36)39-22(15-23(35)38-18(2)3)9-11-32-25(37)26(27,28)29/h8,10,14,18,22,30H,4,7,9,11-13,15-17H2,1-3,5-6H3,(H,32,37).
What are the key properties of [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate?
[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 2.50, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 144600137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).