(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate

C40H44F5N7O5 — CID 171403393

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate
SMILESCCC(CC(CC(C)C(=O)N(C)C)C(=O)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H44F5N7O5/c1-5-25(40(56)57-36-34(44)32(42)31(41)33(43)35(36)45)19-27(18-24(2)39(55)51(3)4)38(54)50-17-16-49-37(53)26-12-15-48-30(20-26)23-52(21-28-10-6-8-13-46-28)22-29-11-7-9-14-47-29/h6-15,20,24-25,27H,5,16-19,21-23H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyCXEWYTXAKFAJJZ-UHFFFAOYSA-N
MW797.83 g/mol
LogP5.37
Rot. Bonds19

About (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate

(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate (PubChem CID 171403393) has the molecular formula C40H44F5N7O5 and a molecular weight of 797.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate
PubChem CID171403393
Molecular FormulaC40H44F5N7O5
Molecular Weight797.83 g/mol
Exact Mass797.33
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate
SMILESCCC(CC(CC(C)C(=O)N(C)C)C(=O)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H44F5N7O5/c1-5-25(40(56)57-36-34(44)32(42)31(41)33(43)35(36)45)19-27(18-24(2)39(55)51(3)4)38(54)50-17-16-49-37(53)26-12-15-48-30(20-26)23-52(21-28-10-6-8-13-46-28)22-29-11-7-9-14-47-29/h6-15,20,24-25,27H,5,16-19,21-23H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyCXEWYTXAKFAJJZ-UHFFFAOYSA-N
XLogP5.37
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.83
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate with MolForge

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Related Compounds

2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 62641304
2-(hydroxymethyl)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 115116136
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
CID 155068859
2-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 112529343
N-[2-(propan-2-ylamino)ethyl]-2-pyridin-2-ylacetamide
CID 62658246
N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055209
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3-fluorobenzamide
CID 113055172
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
N-[2-(dimethylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 61294521

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate (CID 171403393) is (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate is CCC(CC(CC(C)C(=O)N(C)C)C(=O)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate?
The InChIKey is CXEWYTXAKFAJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F5N7O5/c1-5-25(40(56)57-36-34(44)32(42)31(41)33(43)35(36)45)19-27(18-24(2)39(55)51(3)4)38(54)50-17-16-49-37(53)26-12-15-48-30(20-26)23-52(21-28-10-6-8-13-46-28)22-29-11-7-9-14-47-29/h6-15,20,24-25,27H,5,16-19,21-23H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate has a molecular weight of 797.83 g/mol, XLogP of 5.37, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate is sourced from PubChem (CID 171403393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).