N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C24H20F3N5O5 — CID 59362386

IUPACN-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCNC(=O)[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)NC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C24H20F3N5O5/c1-28-22(34)19(11-37-13-4-5-17-18(9-13)31-24(36)30-17)29-21(33)14-3-2-6-32(23(14)35)10-12-7-15(25)20(27)16(26)8-12/h2-9,19H,10-11H2,1H3,(H,28,34)(H,29,33)(H2,30,31,36)/t19-/m0/s1
InChIKeyFTJZCRNMDILSGX-IBGZPJMESA-N
MW515.45 g/mol
LogP1.41
Rot. Bonds8

About N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59362386) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59362386
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC NameN-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCNC(=O)[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)NC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C24H20F3N5O5/c1-28-22(34)19(11-37-13-4-5-17-18(9-13)31-24(36)30-17)29-21(33)14-3-2-6-32(23(14)35)10-12-7-15(25)20(27)16(26)8-12/h2-9,19H,10-11H2,1H3,(H,28,34)(H,29,33)(H2,30,31,36)/t19-/m0/s1
InChIKeyFTJZCRNMDILSGX-IBGZPJMESA-N
XLogP1.41
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 59362386) is N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is CNC(=O)[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)NC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is FTJZCRNMDILSGX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-28-22(34)19(11-37-13-4-5-17-18(9-13)31-24(36)30-17)29-21(33)14-3-2-6-32(23(14)35)10-12-7-15(25)20(27)16(26)8-12/h2-9,19H,10-11H2,1H3,(H,28,34)(H,29,33)(H2,30,31,36)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 515.45 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).