N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide

C28H32F2N8O2 — CID 170352170

About N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide (PubChem CID 170352170) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
• PubChem CID: 170352170
• Molecular Formula: C28H32F2N8O2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
• SMILES: COc1ccc(CN(C)C2CN(c3nn(-c4ccnc(C(C)(F)F)n4)c4cc(NC(C)=O)ncc34)CC2C)cc1
• InChI: InChI=1S/C28H32F2N8O2/c1-17-14-37(16-23(17)36(4)15-19-6-8-20(40-5)9-7-19)26-21-13-32-24(33-18(2)39)12-22(21)38(35-26)25-10-11-31-27(34-25)28(3,29)30/h6-13,17,23H,14-16H2,1-5H3,(H,32,33,39)
• InChIKey: HGCNDOQKUKCHPF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide (CID 170352170) is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide.

What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide is COc1ccc(CN(C)C2CN(c3nn(-c4ccnc(C(C)(F)F)n4)c4cc(NC(C)=O)ncc34)CC2C)cc1.

What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The InChIKey is HGCNDOQKUKCHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-17-14-37(16-23(17)36(4)15-19-6-8-20(40-5)9-7-19)26-21-13-32-24(33-18(2)39)12-22(21)38(35-26)25-10-11-31-27(34-25)28(3,29)30/h6-13,17,23H,14-16H2,1-5H3,(H,32,33,39).

What are the key properties of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide?

N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide has a molecular weight of 550.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-[3-[(4-methoxyphenyl)methyl-methylamino]-4-methylpyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170352170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).