1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

C42H52F3N9O4 — CID 172591553

IUPAC1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8)c7)n6)CC5)CC4)C(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C42H52F3N9O4/c43-32-23-30(47-35-9-11-38(55)50-41(35)57)8-10-36(32)54-17-14-37(34(45)25-54)53-15-12-26(13-16-53)40(56)48-28-4-6-29(7-5-28)49-42-46-24-33(44)39(51-42)27-2-1-3-31(22-27)52-18-20-58-21-19-52/h1-3,8,10,22-24,26,28-29,34-35,37,47H,4-7,9,11-21,25H2,(H,48,56)(H,46,49,51)(H,50,55,57)
InChIKeyJQNHKYJOBITFLV-UHFFFAOYSA-N
MW803.93 g/mol
LogP4.64
Rot. Bonds10

About 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 172591553) has the molecular formula C42H52F3N9O4 and a molecular weight of 803.93 g/mol. Its IUPAC name is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
PubChem CID172591553
Molecular FormulaC42H52F3N9O4
Molecular Weight803.93 g/mol
Exact Mass803.41
IUPAC Name1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8)c7)n6)CC5)CC4)C(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C42H52F3N9O4/c43-32-23-30(47-35-9-11-38(55)50-41(35)57)8-10-36(32)54-17-14-37(34(45)25-54)53-15-12-26(13-16-53)40(56)48-28-4-6-29(7-5-28)49-42-46-24-33(44)39(51-42)27-2-1-3-31(22-27)52-18-20-58-21-19-52/h1-3,8,10,22-24,26,28-29,34-35,37,47H,4-7,9,11-21,25H2,(H,48,56)(H,46,49,51)(H,50,55,57)
InChIKeyJQNHKYJOBITFLV-UHFFFAOYSA-N
XLogP4.64
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 172591553) is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8)c7)n6)CC5)CC4)C(F)C3)c(F)c2)C(=O)N1.
What is the InChIKey of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The InChIKey is JQNHKYJOBITFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N9O4/c43-32-23-30(47-35-9-11-38(55)50-41(35)57)8-10-36(32)54-17-14-37(34(45)25-54)53-15-12-26(13-16-53)40(56)48-28-4-6-29(7-5-28)49-42-46-24-33(44)39(51-42)27-2-1-3-31(22-27)52-18-20-58-21-19-52/h1-3,8,10,22-24,26,28-29,34-35,37,47H,4-7,9,11-21,25H2,(H,48,56)(H,46,49,51)(H,50,55,57).
What are the key properties of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 803.93 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 172591553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).