N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide

C28H30F2N8O — CID 137492926

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide (PubChem CID 137492926) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 137492926
• Molecular Formula: C28H30F2N8O
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
• InChI: InChI=1S/C28H30F2N8O/c1-35-11-13-36(14-12-35)18-21-6-4-19(16-31-21)28(39)33-24-17-32-38-10-8-26(34-27(24)38)37-9-2-3-25(37)22-15-20(29)5-7-23(22)30/h4-8,10,15-17,25H,2-3,9,11-14,18H2,1H3,(H,33,39)/t25-/m1/s1
• InChIKey: KKUTUXBVCGWNQA-RUZDIDTESA-N
• XLogP: 3.74
• TPSA: 81.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.74
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]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide (CID 137492926) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.

What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide?

The InChIKey is KKUTUXBVCGWNQA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-35-11-13-36(14-12-35)18-21-6-4-19(16-31-21)28(39)33-24-17-32-38-10-8-26(34-27(24)38)37-9-2-3-25(37)22-15-20(29)5-7-23(22)30/h4-8,10,15-17,25H,2-3,9,11-14,18H2,1H3,(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]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide?

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.74, 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]-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 137492926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).