6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C23H23F5N8O2 — CID 156600367

About 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600367) has the molecular formula C23H23F5N8O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 156600367
• Molecular Formula: C23H23F5N8O2
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncc(OC(F)F)cn3)NC21
• InChI: InChI=1S/C23H23F5N8O2/c1-10(11-2-5-16(30-7-11)23(26,27)28)36-20-17(15(6-29)35-36)21(37)34-19(33-20)14-4-3-13(14)18-31-8-12(9-32-18)38-22(24)25/h2,5,7-10,13-15,17,19-20,22,33,35H,3-4H2,1H3,(H,34,37)/t10-,13?,14?,15?,17?,19?,20?/m0/s1
• InChIKey: AUGQYTQWKMSDKM-PMLUMHIPSA-N
• XLogP: 2.45
• TPSA: 128.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600367) is 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncc(OC(F)F)cn3)NC21.

What is the InChIKey of 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The InChIKey is AUGQYTQWKMSDKM-PMLUMHIPSA-N. The full InChI is InChI=1S/C23H23F5N8O2/c1-10(11-2-5-16(30-7-11)23(26,27)28)36-20-17(15(6-29)35-36)21(37)34-19(33-20)14-4-3-13(14)18-31-8-12(9-32-18)38-22(24)25/h2,5,7-10,13-15,17,19-20,22,33,35H,3-4H2,1H3,(H,34,37)/t10-,13?,14?,15?,17?,19?,20?/m0/s1.

What are the key properties of 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 538.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).