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

C28H30F2N8O2 — CID 137492623

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

N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide (PubChem CID 137492623) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
• PubChem CID: 137492623
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
• SMILES: COc1cc(N2CCN(C)CC2)cnc1C(=O)Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C28H30F2N8O2/c1-35-10-12-36(13-11-35)19-15-24(40-2)26(31-16-19)28(39)33-22-17-32-38-9-7-25(34-27(22)38)37-8-3-4-23(37)20-14-18(29)5-6-21(20)30/h5-7,9,14-17,23H,3-4,8,10-13H2,1-2H3,(H,33,39)
• InChIKey: IHEKFNIENKOOON-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 91.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide (CID 137492623) is N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide is COc1cc(N2CCN(C)CC2)cnc1C(=O)Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.

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

The InChIKey is IHEKFNIENKOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-35-10-12-36(13-11-35)19-15-24(40-2)26(31-16-19)28(39)33-22-17-32-38-9-7-25(34-27(22)38)37-8-3-4-23(37)20-14-18(29)5-6-21(20)30/h5-7,9,14-17,23H,3-4,8,10-13H2,1-2H3,(H,33,39).

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

N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxy-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 137492623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).