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

C28H28F3N7O — CID 137492639

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

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 137492639) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 137492639
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c(F)c2)CC1
• InChI: InChI=1S/C28H28F3N7O/c1-35-11-13-36(14-12-35)19-5-6-20(23(31)16-19)28(39)33-24-17-32-38-10-8-26(34-27(24)38)37-9-2-3-25(37)21-15-18(29)4-7-22(21)30/h4-8,10,15-17,25H,2-3,9,11-14H2,1H3,(H,33,39)/t25-/m1/s1
• InChIKey: DGGFYMYEUBNRAA-RUZDIDTESA-N
• XLogP: 4.49
• TPSA: 69.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.49
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]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide (CID 137492639) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide.

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

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

The InChIKey is DGGFYMYEUBNRAA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-35-11-13-36(14-12-35)19-5-6-20(23(31)16-19)28(39)33-24-17-32-38-10-8-26(34-27(24)38)37-9-2-3-25(37)21-15-18(29)4-7-22(21)30/h4-8,10,15-17,25H,2-3,9,11-14H2,1H3,(H,33,39)/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]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.49, 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]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 137492639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).