6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C21H21Cl2F2N9O — CID 166070669

About 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070669) has the molecular formula C21H21Cl2F2N9O and a molecular weight of 524.36 g/mol. Its IUPAC name is 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 166070669
• Molecular Formula: C21H21Cl2F2N9O
• Molecular Weight: 524.36 g/mol
• Exact Mass: 523.12
• IUPAC Name: 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)F)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C21H21Cl2F2N9O/c1-33-17(23)12-10(32-33)3-2-9(14(12)22)15-13-16(18(26)35)28-20(29-19(13)31-30-15)34-6-4-21(27,5-7-34)8-11(24)25/h2-3,11H,4-8,27H2,1H3,(H2,26,35)(H,28,29,30,31)
• InChIKey: NQMJWKUMPSSILS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 144.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070669) is 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)F)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl.

What is the InChIKey of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is NQMJWKUMPSSILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N9O/c1-33-17(23)12-10(32-33)3-2-9(14(12)22)15-13-16(18(26)35)28-20(29-19(13)31-30-15)34-6-4-21(27,5-7-34)8-11(24)25/h2-3,11H,4-8,27H2,1H3,(H2,26,35)(H,28,29,30,31).

What are the key properties of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 524.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).