N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C29H30F2N8O2 — CID 22347012

About N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347012) has the molecular formula C29H30F2N8O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22347012
• Molecular Formula: C29H30F2N8O2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(CC(F)F)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C29H30F2N8O2/c1-37-21-6-4-3-5-17(21)13-22(37)29(40)35-20-8-7-18(14-23(20)41-2)26-25-27(32)33-16-34-28(25)39(36-26)19-9-11-38(12-10-19)15-24(30)31/h3-8,13-14,16,19,24H,9-12,15H2,1-2H3,(H,35,40)(H2,32,33,34)
• InChIKey: QJDFPNZGJLRLKT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 116.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347012) is N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(CC(F)F)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is QJDFPNZGJLRLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O2/c1-37-21-6-4-3-5-17(21)13-22(37)29(40)35-20-8-7-18(14-23(20)41-2)26-25-27(32)33-16-34-28(25)39(36-26)19-9-11-38(12-10-19)15-24(30)31/h3-8,13-14,16,19,24H,9-12,15H2,1-2H3,(H,35,40)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).