N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C30H21F4N7O2 — CID 118411508

IUPACN-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1cnc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1
InChIInChI=1S/C30H21F4N7O2/c1-17(42)37-13-18-14-39-27(40-15-18)20-10-25(26(38-16-20)19-6-3-2-4-7-19)41-29(43)22-11-21(28-35-8-5-9-36-28)23(12-24(22)31)30(32,33)34/h2-12,14-16H,13H2,1H3,(H,37,42)(H,41,43)
InChIKeyFVJAUCAVHYAINU-UHFFFAOYSA-N
MW587.54 g/mol
LogP5.71
Rot. Bonds7

About N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118411508) has the molecular formula C30H21F4N7O2 and a molecular weight of 587.54 g/mol. Its IUPAC name is N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118411508
Molecular FormulaC30H21F4N7O2
Molecular Weight587.54 g/mol
Exact Mass587.17
IUPAC NameN-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)NCc1cnc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1
InChIInChI=1S/C30H21F4N7O2/c1-17(42)37-13-18-14-39-27(40-15-18)20-10-25(26(38-16-20)19-6-3-2-4-7-19)41-29(43)22-11-21(28-35-8-5-9-36-28)23(12-24(22)31)30(32,33)34/h2-12,14-16H,13H2,1H3,(H,37,42)(H,41,43)
InChIKeyFVJAUCAVHYAINU-UHFFFAOYSA-N
XLogP5.71
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118411508) is N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(=O)NCc1cnc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1.
What is the InChIKey of N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is FVJAUCAVHYAINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N7O2/c1-17(42)37-13-18-14-39-27(40-15-18)20-10-25(26(38-16-20)19-6-3-2-4-7-19)41-29(43)22-11-21(28-35-8-5-9-36-28)23(12-24(22)31)30(32,33)34/h2-12,14-16H,13H2,1H3,(H,37,42)(H,41,43).
What are the key properties of N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 587.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(acetamidomethyl)pyrimidin-2-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).