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-propan-2-ylpiperidine-4-carboxamide

C49H58FN13O5 — CID 162725564

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-propan-2-ylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC(C)C)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/C49H58FN13O5/c1-4-48(47(67)55-31(2)3)13-19-60(20-14-48)41-9-5-32(26-52-41)44-45-33(25-51)27-54-63(45)30-39(57-44)34-28-53-62(29-34)36-11-17-61(18-12-36)43(65)24-49(68)15-21-59(22-16-49)40-8-6-35(23-37(40)50)56-38-7-10-42(64)58-46(38)66/h5-6,8-9,23,26-31,36,38,56,68H,4,7,10-22,24H2,1-3H3,(H,55,67)(H,58,64,66)
InChIKeyWYSLUWLKXTVRSP-UHFFFAOYSA-N
MW928.09 g/mol
LogP4.99
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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide (PubChem CID 162725564) has the molecular formula C49H58FN13O5 and a molecular weight of 928.09 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide
PubChem CID162725564
Molecular FormulaC49H58FN13O5
Molecular Weight928.09 g/mol
Exact Mass927.47
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-propan-2-ylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC(C)C)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/C49H58FN13O5/c1-4-48(47(67)55-31(2)3)13-19-60(20-14-48)41-9-5-32(26-52-41)44-45-33(25-51)27-54-63(45)30-39(57-44)34-28-53-62(29-34)36-11-17-61(18-12-36)43(65)24-49(68)15-21-59(22-16-49)40-8-6-35(23-37(40)50)56-38-7-10-42(64)58-46(38)66/h5-6,8-9,23,26-31,36,38,56,68H,4,7,10-22,24H2,1-3H3,(H,55,67)(H,58,64,66)
InChIKeyWYSLUWLKXTVRSP-UHFFFAOYSA-N
XLogP4.99
TPSA219.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 54.99
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'}

Analyze 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-propan-2-ylpiperidine-4-carboxamide with MolForge

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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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide (CID 162725564) 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide is CCC1(C(=O)NC(C)C)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-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is WYSLUWLKXTVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN13O5/c1-4-48(47(67)55-31(2)3)13-19-60(20-14-48)41-9-5-32(26-52-41)44-45-33(25-51)27-54-63(45)30-39(57-44)34-28-53-62(29-34)36-11-17-61(18-12-36)43(65)24-49(68)15-21-59(22-16-49)40-8-6-35(23-37(40)50)56-38-7-10-42(64)58-46(38)66/h5-6,8-9,23,26-31,36,38,56,68H,4,7,10-22,24H2,1-3H3,(H,55,67)(H,58,64,66).
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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 928.09 g/mol, XLogP of 4.99, 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-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 162725564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).