N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C28H23F4N5O2 — CID 118393432

IUPACN-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CC(c2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1
InChIInChI=1S/C28H23F4N5O2/c1-16(38)37-14-18(15-37)23-8-9-25(26(33-23)17-6-4-3-5-7-17)34-27(39)20-12-19(24-10-11-36(2)35-24)21(13-22(20)29)28(30,31)32/h3-13,18H,14-15H2,1-2H3,(H,34,39)
InChIKeyAINRMKKBAROINK-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.51
Rot. Bonds5

About N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393432) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393432
Molecular FormulaC28H23F4N5O2
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC NameN-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CC(c2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1
InChIInChI=1S/C28H23F4N5O2/c1-16(38)37-14-18(15-37)23-8-9-25(26(33-23)17-6-4-3-5-7-17)34-27(39)20-12-19(24-10-11-36(2)35-24)21(13-22(20)29)28(30,31)32/h3-13,18H,14-15H2,1-2H3,(H,34,39)
InChIKeyAINRMKKBAROINK-UHFFFAOYSA-N
XLogP5.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393432) is N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(=O)N1CC(c2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1.
What is the InChIKey of N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is AINRMKKBAROINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-16(38)37-14-18(15-37)23-8-9-25(26(33-23)17-6-4-3-5-7-17)34-27(39)20-12-19(24-10-11-36(2)35-24)21(13-22(20)29)28(30,31)32/h3-13,18H,14-15H2,1-2H3,(H,34,39).
What are the key properties of N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 537.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-acetylazetidin-3-yl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).