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

C28H24F4N6O2 — CID 118393530

IUPACN-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CN(C(=O)CN)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O2/c1-37-10-9-23(36-37)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-24-8-7-22(17-14-38(15-17)25(39)13-33)34-26(24)16-5-3-2-4-6-16/h2-12,17H,13-15,33H2,1H3,(H,35,40)
InChIKeyMIQKAVCEXWTRMU-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.44
Rot. Bonds6

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

N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393530) has the molecular formula C28H24F4N6O2 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393530
Molecular FormulaC28H24F4N6O2
Molecular Weight552.53 g/mol
Exact Mass552.19
IUPAC NameN-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(C4CN(C(=O)CN)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O2/c1-37-10-9-23(36-37)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-24-8-7-22(17-14-38(15-17)25(39)13-33)34-26(24)16-5-3-2-4-6-16/h2-12,17H,13-15,33H2,1H3,(H,35,40)
InChIKeyMIQKAVCEXWTRMU-UHFFFAOYSA-N
XLogP4.44
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393530) is N-[6-[1-(2-aminoacetyl)azetidin-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-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(C4CN(C(=O)CN)C4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MIQKAVCEXWTRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O2/c1-37-10-9-23(36-37)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-24-8-7-22(17-14-38(15-17)25(39)13-33)34-26(24)16-5-3-2-4-6-16/h2-12,17H,13-15,33H2,1H3,(H,35,40).
What are the key properties of N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 552.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(2-aminoacetyl)azetidin-3-yl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).