N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C23H24F3N5O3 — CID 59362356

IUPACN-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cccn(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIInChI=1S/C23H24F3N5O3/c1-34-19-7-10-29-23(30-19)28-9-4-2-3-8-27-21(32)16-6-5-11-31(22(16)33)14-15-12-17(24)20(26)18(25)13-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAIQBSMGLKKSGOV-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.12
Rot. Bonds11

About N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59362356) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59362356
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cccn(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIInChI=1S/C23H24F3N5O3/c1-34-19-7-10-29-23(30-19)28-9-4-2-3-8-27-21(32)16-6-5-11-31(22(16)33)14-15-12-17(24)20(26)18(25)13-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAIQBSMGLKKSGOV-UHFFFAOYSA-N
XLogP3.12
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 59362356) is N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is COc1ccnc(NCCCCCNC(=O)c2cccn(Cc3cc(F)c(F)c(F)c3)c2=O)n1.
What is the InChIKey of N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is AIQBSMGLKKSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-34-19-7-10-29-23(30-19)28-9-4-2-3-8-27-21(32)16-6-5-11-31(22(16)33)14-15-12-17(24)20(26)18(25)13-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).