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

C29H31F2N7O2 — CID 137492625

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

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 137492625) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxy-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-methoxy-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 137492625
• Molecular Formula: C29H31F2N7O2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C29H31F2N7O2/c1-35-12-14-36(15-13-35)20-6-7-21(26(17-20)40-2)29(39)33-24-18-32-38-11-9-27(34-28(24)38)37-10-3-4-25(37)22-16-19(30)5-8-23(22)31/h5-9,11,16-18,25H,3-4,10,12-15H2,1-2H3,(H,33,39)/t25-/m1/s1
• InChIKey: LGZRUAHCIKGQJO-RUZDIDTESA-N
• XLogP: 4.36
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxy-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-methoxy-4-(4-methylpiperazin-1-yl)benzamide (CID 137492625) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxy-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-methoxy-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-methoxy-4-(4-methylpiperazin-1-yl)benzamide is COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.

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

The InChIKey is LGZRUAHCIKGQJO-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-35-12-14-36(15-13-35)20-6-7-21(26(17-20)40-2)29(39)33-24-18-32-38-11-9-27(34-28(24)38)37-10-3-4-25(37)22-16-19(30)5-8-23(22)31/h5-9,11,16-18,25H,3-4,10,12-15H2,1-2H3,(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-methoxy-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 547.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 137492625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).