[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C25H29F3N8O2 — CID 166860961

About [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 166860961) has the molecular formula C25H29F3N8O2 and a molecular weight of 530.56 g/mol. Its IUPAC name is [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 166860961
• Molecular Formula: C25H29F3N8O2
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.24
• IUPAC Name: [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CN(C)[C@H]1CCN(C(=O)c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncc2F)C1
• InChI: InChI=1S/C25H29F3N8O2/c1-32(2)19-4-6-35(15-19)23(37)22-20(28)14-29-24(31-22)33-7-9-34(10-8-33)25(38)36-21(3-5-30-36)16-11-17(26)13-18(27)12-16/h5,11-14,19,21H,3-4,6-10,15H2,1-2H3/t19-,21-/m0/s1
• InChIKey: ZFMQUQBMRPEGQB-FPOVZHCZSA-N
• XLogP: 2.34
• TPSA: 88.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 166860961) is [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncc2F)C1.

What is the InChIKey of [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is ZFMQUQBMRPEGQB-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H29F3N8O2/c1-32(2)19-4-6-35(15-19)23(37)22-20(28)14-29-24(31-22)33-7-9-34(10-8-33)25(38)36-21(3-5-30-36)16-11-17(26)13-18(27)12-16/h5,11-14,19,21H,3-4,6-10,15H2,1-2H3/t19-,21-/m0/s1.

What are the key properties of [2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 530.56 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166860961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).