2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide

C22H24F3N7O2 — CID 166860421

About 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide

2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide (PubChem CID 166860421) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
• PubChem CID: 166860421
• Molecular Formula: C22H24F3N7O2
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.19
• IUPAC Name: 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
• SMILES: CCN(C)C(=O)c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncc1F
• InChI: InChI=1S/C22H24F3N7O2/c1-3-29(2)20(33)19-17(25)13-26-21(28-19)30-6-8-31(9-7-30)22(34)32-18(4-5-27-32)14-10-15(23)12-16(24)11-14/h5,10-13,18H,3-4,6-9H2,1-2H3/t18-/m0/s1
• InChIKey: HJROPOMWJLASLQ-SFHVURJKSA-N
• XLogP: 2.66
• TPSA: 85.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide?

The IUPAC name of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide (CID 166860421) is 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide?

The canonical SMILES for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide is CCN(C)C(=O)c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncc1F.

What is the InChIKey of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide?

The InChIKey is HJROPOMWJLASLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-3-29(2)20(33)19-17(25)13-26-21(28-19)30-6-8-31(9-7-30)22(34)32-18(4-5-27-32)14-10-15(23)12-16(24)11-14/h5,10-13,18H,3-4,6-9H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide?

2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 166860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).