2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C29H26F4N6O3 — CID 118393542

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NCC4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H26F4N6O3/c1-39-9-7-23(38-39)19-11-20(22(30)12-21(19)29(31,32)33)28(41)36-24-15-34-25(37-27(24)18-5-3-2-4-6-18)13-26(40)35-14-17-8-10-42-16-17/h2-7,9,11-12,15,17H,8,10,13-14,16H2,1H3,(H,35,40)(H,36,41)
InChIKeyVFEZGJUIDHQIBK-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.65
Rot. Bonds8

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393542) has the molecular formula C29H26F4N6O3 and a molecular weight of 582.56 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393542
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NCC4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H26F4N6O3/c1-39-9-7-23(38-39)19-11-20(22(30)12-21(19)29(31,32)33)28(41)36-24-15-34-25(37-27(24)18-5-3-2-4-6-18)13-26(40)35-14-17-8-10-42-16-17/h2-7,9,11-12,15,17H,8,10,13-14,16H2,1H3,(H,35,40)(H,36,41)
InChIKeyVFEZGJUIDHQIBK-UHFFFAOYSA-N
XLogP4.65
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393542) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NCC4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VFEZGJUIDHQIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-39-9-7-23(38-39)19-11-20(22(30)12-21(19)29(31,32)33)28(41)36-24-15-34-25(37-27(24)18-5-3-2-4-6-18)13-26(40)35-14-17-8-10-42-16-17/h2-7,9,11-12,15,17H,8,10,13-14,16H2,1H3,(H,35,40)(H,36,41).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 582.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).