2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide

C29H32F4N8O2 — CID 177163544

About 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide

2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide (PubChem CID 177163544) has the molecular formula C29H32F4N8O2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide
• PubChem CID: 177163544
• Molecular Formula: C29H32F4N8O2
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.26
• IUPAC Name: 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn5c(c4C(N)=O)NCCC54CC4)cc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H32F4N8O2/c1-39-10-12-40(13-11-39)16-18-2-4-19(15-20(18)29(31,32)33)36-27(43)37-22-5-3-17(14-21(22)30)24-23(25(34)42)26-35-9-8-28(6-7-28)41(26)38-24/h2-5,14-15,35H,6-13,16H2,1H3,(H2,34,42)(H2,36,37,43)
• InChIKey: ABHJLNNKLAHATO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 120.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide?

The IUPAC name of 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide (CID 177163544) is 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn5c(c4C(N)=O)NCCC54CC4)cc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide?

The InChIKey is ABHJLNNKLAHATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N8O2/c1-39-10-12-40(13-11-39)16-18-2-4-19(15-20(18)29(31,32)33)36-27(43)37-22-5-3-17(14-21(22)30)24-23(25(34)42)26-35-9-8-28(6-7-28)41(26)38-24/h2-5,14-15,35H,6-13,16H2,1H3,(H2,34,42)(H2,36,37,43).

What are the key properties of 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide?

2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide has a molecular weight of 600.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 177163544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).