N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C50H56F2N12O5 — CID 170770982

IUPACN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C50H56F2N12O5/c1-2-69-39-28-40(47-35(29-53)31-55-64(47)32-39)34-3-11-44(54-30-34)62-17-14-50(15-18-62,58-48(67)41-27-36(51)4-9-42(41)52)33-60-21-25-63(26-22-60)46(66)13-16-59-19-23-61(24-20-59)38-7-5-37(6-8-38)56-43-10-12-45(65)57-49(43)68/h3-9,11,27-28,30-32,43,56H,2,10,12-26,33H2,1H3,(H,58,67)(H,57,65,68)
InChIKeyUFLFYKIRAVUUIB-UHFFFAOYSA-N
MW943.07 g/mol
LogP4.29
Rot. Bonds14

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770982) has the molecular formula C50H56F2N12O5 and a molecular weight of 943.07 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
PubChem CID170770982
Molecular FormulaC50H56F2N12O5
Molecular Weight943.07 g/mol
Exact Mass942.45
IUPAC NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C50H56F2N12O5/c1-2-69-39-28-40(47-35(29-53)31-55-64(47)32-39)34-3-11-44(54-30-34)62-17-14-50(15-18-62,58-48(67)41-27-36(51)4-9-42(41)52)33-60-21-25-63(26-22-60)46(66)13-16-59-19-23-61(24-20-59)38-7-5-37(6-8-38)56-43-10-12-45(65)57-49(43)68/h3-9,11,27-28,30-32,43,56H,2,10,12-26,33H2,1H3,(H,58,67)(H,57,65,68)
InChIKeyUFLFYKIRAVUUIB-UHFFFAOYSA-N
XLogP4.29
TPSA183.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?
The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770982) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?
The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?
The InChIKey is UFLFYKIRAVUUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N12O5/c1-2-69-39-28-40(47-35(29-53)31-55-64(47)32-39)34-3-11-44(54-30-34)62-17-14-50(15-18-62,58-48(67)41-27-36(51)4-9-42(41)52)33-60-21-25-63(26-22-60)46(66)13-16-59-19-23-61(24-20-59)38-7-5-37(6-8-38)56-43-10-12-45(65)57-49(43)68/h3-9,11,27-28,30-32,43,56H,2,10,12-26,33H2,1H3,(H,58,67)(H,57,65,68).
What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 943.07 g/mol, XLogP of 4.29, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).