tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

C30H28Cl2FN9O2 — CID 166070618

About tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 166070618) has the molecular formula C30H28Cl2FN9O2 and a molecular weight of 636.52 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• PubChem CID: 166070618
• Molecular Formula: C30H28Cl2FN9O2
• Molecular Weight: 636.52 g/mol
• Exact Mass: 635.17
• IUPAC Name: tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C30H28Cl2FN9O2/c1-29(2,3)44-28(43)37-30(17-7-5-6-8-18(17)33)11-13-42(14-12-30)27-35-20(15-34)22-24(38-39-26(22)36-27)16-9-10-19-21(23(16)31)25(32)41(4)40-19/h5-10H,11-14H2,1-4H3,(H,37,43)(H,35,36,38,39)
• InChIKey: QKEUBIFUWBFYQC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 137.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (CID 166070618) is tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2c1Cl.

What is the InChIKey of tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The InChIKey is QKEUBIFUWBFYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN9O2/c1-29(2,3)44-28(43)37-30(17-7-5-6-8-18(17)33)11-13-42(14-12-30)27-35-20(15-34)22-24(38-39-26(22)36-27)16-9-10-19-21(23(16)31)25(32)41(4)40-19/h5-10H,11-14H2,1-4H3,(H,37,43)(H,35,36,38,39).

What are the key properties of tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 636.52 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166070618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).