1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide

C52H55F2N13O5 — CID 162725418

IUPAC1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1(C(=O)Nc2ccc(F)cc2)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CC6(O)CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C52H55F2N13O5/c1-2-51(50(71)60-37-6-4-36(53)5-7-37)15-21-64(22-16-51)44-11-3-33(28-56-44)47-48-34(27-55)29-58-67(48)32-42(61-47)35-30-57-66(31-35)39-13-19-65(20-14-39)46(69)26-52(72)17-23-63(24-18-52)43-10-8-38(25-40(43)54)59-41-9-12-45(68)62-49(41)70/h3-8,10-11,25,28-32,39,41,59,72H,2,9,12-24,26H2,1H3,(H,60,71)(H,62,68,70)
InChIKeyLYFKDPGKFXQDMU-UHFFFAOYSA-N
MW980.09 g/mol
LogP6.24
Rot. Bonds12

About 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 162725418) has the molecular formula C52H55F2N13O5 and a molecular weight of 980.09 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
PubChem CID162725418
Molecular FormulaC52H55F2N13O5
Molecular Weight980.09 g/mol
Exact Mass979.44
IUPAC Name1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1(C(=O)Nc2ccc(F)cc2)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CC6(O)CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C52H55F2N13O5/c1-2-51(50(71)60-37-6-4-36(53)5-7-37)15-21-64(22-16-51)44-11-3-33(28-56-44)47-48-34(27-55)29-58-67(48)32-42(61-47)35-30-57-66(31-35)39-13-19-65(20-14-39)46(69)26-52(72)17-23-63(24-18-52)43-10-8-38(25-40(43)54)59-41-9-12-45(68)62-49(41)70/h3-8,10-11,25,28-32,39,41,59,72H,2,9,12-24,26H2,1H3,(H,60,71)(H,62,68,70)
InChIKeyLYFKDPGKFXQDMU-UHFFFAOYSA-N
XLogP6.24
TPSA219.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.09
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide (CID 162725418) is 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide is CCC1(C(=O)Nc2ccc(F)cc2)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CC6(O)CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is LYFKDPGKFXQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55F2N13O5/c1-2-51(50(71)60-37-6-4-36(53)5-7-37)15-21-64(22-16-51)44-11-3-33(28-56-44)47-48-34(27-55)29-58-67(48)32-42(61-47)35-30-57-66(31-35)39-13-19-65(20-14-39)46(69)26-52(72)17-23-63(24-18-52)43-10-8-38(25-40(43)54)59-41-9-12-45(68)62-49(41)70/h3-8,10-11,25,28-32,39,41,59,72H,2,9,12-24,26H2,1H3,(H,60,71)(H,62,68,70).
What are the key properties of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?
1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 980.09 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 162725418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).