N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide

C24H22F2N6O — CID 140676700

About N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide

N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide (PubChem CID 140676700) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide
• PubChem CID: 140676700
• Molecular Formula: C24H22F2N6O
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide
• SMILES: CCc1nc(NC(=O)c2ccccc2)nc([C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1F
• InChI: InChI=1S/C24H22F2N6O/c1-3-18-21(26)22(29-24(28-18)30-23(33)16-7-5-4-6-8-16)15(2)14-32-12-11-20(31-32)19-10-9-17(25)13-27-19/h4-13,15H,3,14H2,1-2H3,(H,28,29,30,33)/t15-/m0/s1
• InChIKey: FPNGODSSLIIPDT-HNNXBMFYSA-N
• XLogP: 4.63
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide?

The IUPAC name of N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide (CID 140676700) is N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide.

What is the SMILES notation for N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide?

The canonical SMILES for N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide is CCc1nc(NC(=O)c2ccccc2)nc([C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1F.

What is the InChIKey of N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide?

The InChIKey is FPNGODSSLIIPDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-3-18-21(26)22(29-24(28-18)30-23(33)16-7-5-4-6-8-16)15(2)14-32-12-11-20(31-32)19-10-9-17(25)13-27-19/h4-13,15H,3,14H2,1-2H3,(H,28,29,30,33)/t15-/m0/s1.

What are the key properties of N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide?

N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide has a molecular weight of 448.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethyl-5-fluoro-6-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 140676700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).