2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid

C27H31Cl2N7O2 — CID 134325031

About 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid

2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid (PubChem CID 134325031) has the molecular formula C27H31Cl2N7O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid
• PubChem CID: 134325031
• Molecular Formula: C27H31Cl2N7O2
• Molecular Weight: 556.50 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCC[C@@H](CC(=O)O)C4)[C@H](C)C3)nc21
• InChI: InChI=1S/C27H31Cl2N7O2/c1-16-14-35(9-7-23(16)34-8-3-4-18(15-34)10-25(37)38)24-13-31-26-22(12-30)33-36(27(26)32-24)17(2)20-6-5-19(28)11-21(20)29/h5-6,11,13,16-18,23H,3-4,7-10,14-15H2,1-2H3,(H,37,38)/t16-,17?,18+,23+/m1/s1
• InChIKey: ZEZJFPMKYYISSQ-YZHNLXQDSA-N
• XLogP: 5.02
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid (CID 134325031) is 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCC[C@@H](CC(=O)O)C4)[C@H](C)C3)nc21.

What is the InChIKey of 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid?

The InChIKey is ZEZJFPMKYYISSQ-YZHNLXQDSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2/c1-16-14-35(9-7-23(16)34-8-3-4-18(15-34)10-25(37)38)24-13-31-26-22(12-30)33-36(27(26)32-24)17(2)20-6-5-19(28)11-21(20)29/h5-6,11,13,16-18,23H,3-4,7-10,14-15H2,1-2H3,(H,37,38)/t16-,17?,18+,23+/m1/s1.

What are the key properties of 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid?

2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid has a molecular weight of 556.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 134325031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).