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

C29H26F4N6O3 — CID 118393692

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NC[C@@H]4CCCO4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H26F4N6O3/c1-39-10-9-23(38-39)19-12-20(22(30)13-21(19)29(31,32)33)28(41)36-24-16-34-25(37-27(24)17-6-3-2-4-7-17)14-26(40)35-15-18-8-5-11-42-18/h2-4,6-7,9-10,12-13,16,18H,5,8,11,14-15H2,1H3,(H,35,40)(H,36,41)/t18-/m0/s1
InChIKeyRLEYUJXSPXCZNY-SFHVURJKSA-N
MW582.56 g/mol
LogP4.79
Rot. Bonds8

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393692) 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-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393692
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NC[C@@H]4CCCO4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H26F4N6O3/c1-39-10-9-23(38-39)19-12-20(22(30)13-21(19)29(31,32)33)28(41)36-24-16-34-25(37-27(24)17-6-3-2-4-7-17)14-26(40)35-15-18-8-5-11-42-18/h2-4,6-7,9-10,12-13,16,18H,5,8,11,14-15H2,1H3,(H,35,40)(H,36,41)/t18-/m0/s1
InChIKeyRLEYUJXSPXCZNY-SFHVURJKSA-N
XLogP4.79
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 ≤ 54.79
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-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393692) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]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-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NC[C@@H]4CCCO4)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-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is RLEYUJXSPXCZNY-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-39-10-9-23(38-39)19-12-20(22(30)13-21(19)29(31,32)33)28(41)36-24-16-34-25(37-27(24)17-6-3-2-4-7-17)14-26(40)35-15-18-8-5-11-42-18/h2-4,6-7,9-10,12-13,16,18H,5,8,11,14-15H2,1H3,(H,35,40)(H,36,41)/t18-/m0/s1.
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 582.56 g/mol, XLogP of 4.79, 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-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).