1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide

C24H29Cl2N7O2 — CID 134210754

About 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide

1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (PubChem CID 134210754) has the molecular formula C24H29Cl2N7O2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
• PubChem CID: 134210754
• Molecular Formula: C24H29Cl2N7O2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
• SMILES: C[C@@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21
• InChI: InChI=1S/C24H29Cl2N7O2/c1-14(18-5-4-17(25)9-19(18)26)33-24-22(21(30-33)23(27)35)28-10-20(29-24)32-12-16(13-32)15-3-2-6-31(11-15)7-8-34/h4-5,9-10,14-16,34H,2-3,6-8,11-13H2,1H3,(H2,27,35)/t14-,15?/m0/s1
• InChIKey: NLBDONGAEIAOLZ-MLCCFXAWSA-N
• XLogP: 2.98
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?

The IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide (CID 134210754) is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide.

What is the SMILES notation for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?

The canonical SMILES for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is C[C@@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21.

What is the InChIKey of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?

The InChIKey is NLBDONGAEIAOLZ-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H29Cl2N7O2/c1-14(18-5-4-17(25)9-19(18)26)33-24-22(21(30-33)23(27)35)28-10-20(29-24)32-12-16(13-32)15-3-2-6-31(11-15)7-8-34/h4-5,9-10,14-16,34H,2-3,6-8,11-13H2,1H3,(H2,27,35)/t14-,15?/m0/s1.

What are the key properties of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide?

1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide is sourced from PubChem (CID 134210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).