N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide

C29H28F5N7O — CID 137493349

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 137493349) has the molecular formula C29H28F5N7O and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
• PubChem CID: 137493349
• Molecular Formula: C29H28F5N7O
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H28F5N7O/c1-38-11-13-39(14-12-38)19-5-6-20(22(16-19)29(32,33)34)28(42)36-24-17-35-41-10-8-26(37-27(24)41)40-9-2-3-25(40)21-15-18(30)4-7-23(21)31/h4-8,10,15-17,25H,2-3,9,11-14H2,1H3,(H,36,42)/t25-/m1/s1
• InChIKey: BYFYXWHCHWMTOL-RUZDIDTESA-N
• XLogP: 5.37
• TPSA: 69.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide (CID 137493349) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?

The InChIKey is BYFYXWHCHWMTOL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28F5N7O/c1-38-11-13-39(14-12-38)19-5-6-20(22(16-19)29(32,33)34)28(42)36-24-17-35-41-10-8-26(37-27(24)41)40-9-2-3-25(40)21-15-18(30)4-7-23(21)31/h4-8,10,15-17,25H,2-3,9,11-14H2,1H3,(H,36,42)/t25-/m1/s1.

What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 585.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137493349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).