N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C37H40F2N8O4 — CID 170155955

IUPACN-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)nc4F)CC3)c(F)c2CC1=O
InChIInChI=1S/C37H40F2N8O4/c1-22-32(48)20-27-28(40-22)6-5-23(34(27)38)21-45-15-17-47(18-16-45)31-9-7-30(43-35(31)39)36(50)42-24-11-13-46(14-12-24)26-4-2-3-25(19-26)41-29-8-10-33(49)44-37(29)51/h2-7,9,19,24,29,41H,8,10-18,20-21H2,1H3,(H,42,50)(H,44,49,51)
InChIKeyPXMMULPQDFHASX-UHFFFAOYSA-N
MW698.78 g/mol
LogP3.52
Rot. Bonds8

About N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 170155955) has the molecular formula C37H40F2N8O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID170155955
Molecular FormulaC37H40F2N8O4
Molecular Weight698.78 g/mol
Exact Mass698.31
IUPAC NameN-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)nc4F)CC3)c(F)c2CC1=O
InChIInChI=1S/C37H40F2N8O4/c1-22-32(48)20-27-28(40-22)6-5-23(34(27)38)21-45-15-17-47(18-16-45)31-9-7-30(43-35(31)39)36(50)42-24-11-13-46(14-12-24)26-4-2-3-25(19-26)41-29-8-10-33(49)44-37(29)51/h2-7,9,19,24,29,41H,8,10-18,20-21H2,1H3,(H,42,50)(H,44,49,51)
InChIKeyPXMMULPQDFHASX-UHFFFAOYSA-N
XLogP3.52
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 170155955) is N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)nc4F)CC3)c(F)c2CC1=O.
What is the InChIKey of N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is PXMMULPQDFHASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N8O4/c1-22-32(48)20-27-28(40-22)6-5-23(34(27)38)21-45-15-17-47(18-16-45)31-9-7-30(43-35(31)39)36(50)42-24-11-13-46(14-12-24)26-4-2-3-25(19-26)41-29-8-10-33(49)44-37(29)51/h2-7,9,19,24,29,41H,8,10-18,20-21H2,1H3,(H,42,50)(H,44,49,51).
What are the key properties of N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 698.78 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170155955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).