1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

C43H51F2N9O4 — CID 172592510

IUPAC1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(O)N1
InChIInChI=1S/C43H51F2N9O4/c44-34-25-31(47-36-12-14-38(55)50-42(36)58)11-13-37(34)53-22-17-32(18-23-53)52-20-15-27(16-21-52)41(57)48-29-7-9-30(10-8-29)49-43-46-26-35(45)40(51-43)28-4-3-5-33(24-28)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-27,29-30,32,36,42,47,58H,7-10,12,14-18,20-23H2,(H,48,57)(H,50,55)(H,46,49,51)
InChIKeyRYYPDHMEMUPDHR-UHFFFAOYSA-N
MW795.94 g/mol
LogP4.80
Rot. Bonds10

About 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 172592510) has the molecular formula C43H51F2N9O4 and a molecular weight of 795.94 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
PubChem CID172592510
Molecular FormulaC43H51F2N9O4
Molecular Weight795.94 g/mol
Exact Mass795.40
IUPAC Name1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(O)N1
InChIInChI=1S/C43H51F2N9O4/c44-34-25-31(47-36-12-14-38(55)50-42(36)58)11-13-37(34)53-22-17-32(18-23-53)52-20-15-27(16-21-52)41(57)48-29-7-9-30(10-8-29)49-43-46-26-35(45)40(51-43)28-4-3-5-33(24-28)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-27,29-30,32,36,42,47,58H,7-10,12,14-18,20-23H2,(H,48,57)(H,50,55)(H,46,49,51)
InChIKeyRYYPDHMEMUPDHR-UHFFFAOYSA-N
XLogP4.80
TPSA156.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172589803
4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172591814
1-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one;1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-hydroxypiperidine-4-carboxamide
CID 172592115
1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172590673
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
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
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172589916
4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172592217
N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590854
N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591628
3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 172590805
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590634

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 172592510) is 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(O)N1.
What is the InChIKey of 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
The InChIKey is RYYPDHMEMUPDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F2N9O4/c44-34-25-31(47-36-12-14-38(55)50-42(36)58)11-13-37(34)53-22-17-32(18-23-53)52-20-15-27(16-21-52)41(57)48-29-7-9-30(10-8-29)49-43-46-26-35(45)40(51-43)28-4-3-5-33(24-28)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-27,29-30,32,36,42,47,58H,7-10,12,14-18,20-23H2,(H,48,57)(H,50,55)(H,46,49,51).
What are the key properties of 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?
1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 795.94 g/mol, XLogP of 4.80, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 172592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).