6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C49H55F2N13O4 — CID 169086708

About 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 169086708) has the molecular formula C49H55F2N13O4 and a molecular weight of 928.06 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 169086708
• Molecular Formula: C49H55F2N13O4
• Molecular Weight: 928.06 g/mol
• Exact Mass: 927.45
• IUPAC Name: 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: CO[C@@H](C(=O)N1CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCN(c7c(F)cc(N[C@H]8CC[C@H](O)N[C@H]8O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1)c1ccccc1
• InChI: InChI=1S/C49H55F2N13O4/c1-68-47(31-5-3-2-4-6-31)49(67)62-21-17-60(18-22-62)42-13-7-32(26-53-42)44-45-33(25-52)27-55-64(45)30-41(57-44)34-28-54-63(29-34)37-10-8-36(9-11-37)59-15-19-61(20-16-59)46-38(50)23-35(24-39(46)51)56-40-12-14-43(65)58-48(40)66/h2-7,13,23-24,26-30,36-37,40,43,47-48,56,58,65-66H,8-12,14-22H2,1H3/t36?,37?,40-,43-,47+,48-/m0/s1
• InChIKey: MAPVZXCCPIOBHO-YDDZUOJLSA-N
• XLogP: 4.95
• TPSA: 188.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 169086708) is 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is CO[C@@H](C(=O)N1CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCN(c7c(F)cc(N[C@H]8CC[C@H](O)N[C@H]8O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1)c1ccccc1.

What is the InChIKey of 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is MAPVZXCCPIOBHO-YDDZUOJLSA-N. The full InChI is InChI=1S/C49H55F2N13O4/c1-68-47(31-5-3-2-4-6-31)49(67)62-21-17-60(18-22-62)42-13-7-32(26-53-42)44-45-33(25-52)27-55-64(45)30-41(57-44)34-28-54-63(29-34)37-10-8-36(9-11-37)59-15-19-61(20-16-59)46-38(50)23-35(24-39(46)51)56-40-12-14-43(65)58-48(40)66/h2-7,13,23-24,26-30,36-37,40,43,47-48,56,58,65-66H,8-12,14-22H2,1H3/t36?,37?,40-,43-,47+,48-/m0/s1.

What are the key properties of 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 928.06 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[4-[4-[[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(2R)-2-methoxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 169086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).