N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide

C41H43FN6O4 — CID 44520716

IUPACN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESCN1CCCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4ccc5ccccc5n4)CC3)c2)CC1
InChIInChI=1S/C41H43FN6O4/c1-47-18-5-19-48(21-20-47)26-29-22-33(49)15-16-35(29)28-7-4-8-34(23-28)52-41-36(24-30(42)25-43-41)39(50)44-31-11-13-32(14-12-31)45-40(51)38-17-10-27-6-2-3-9-37(27)46-38/h2-4,6-10,15-17,22-25,31-32,49H,5,11-14,18-21,26H2,1H3,(H,44,50)(H,45,51)
InChIKeyJLRGVIJGJSERBB-UHFFFAOYSA-N
MW702.83 g/mol
LogP6.54
Rot. Bonds9

About N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide (PubChem CID 44520716) has the molecular formula C41H43FN6O4 and a molecular weight of 702.83 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
PubChem CID44520716
Molecular FormulaC41H43FN6O4
Molecular Weight702.83 g/mol
Exact Mass702.33
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESCN1CCCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4ccc5ccccc5n4)CC3)c2)CC1
InChIInChI=1S/C41H43FN6O4/c1-47-18-5-19-48(21-20-47)26-29-22-33(49)15-16-35(29)28-7-4-8-34(23-28)52-41-36(24-30(42)25-43-41)39(50)44-31-11-13-32(14-12-31)45-40(51)38-17-10-27-6-2-3-9-37(27)46-38/h2-4,6-10,15-17,22-25,31-32,49H,5,11-14,18-21,26H2,1H3,(H,44,50)(H,45,51)
InChIKeyJLRGVIJGJSERBB-UHFFFAOYSA-N
XLogP6.54
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-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 N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide (CID 44520716) is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide is CN1CCCN(Cc2cc(O)ccc2-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4ccc5ccccc5n4)CC3)c2)CC1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The InChIKey is JLRGVIJGJSERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN6O4/c1-47-18-5-19-48(21-20-47)26-29-22-33(49)15-16-35(29)28-7-4-8-34(23-28)52-41-36(24-30(42)25-43-41)39(50)44-31-11-13-32(14-12-31)45-40(51)38-17-10-27-6-2-3-9-37(27)46-38/h2-4,6-10,15-17,22-25,31-32,49H,5,11-14,18-21,26H2,1H3,(H,44,50)(H,45,51).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide has a molecular weight of 702.83 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide is sourced from PubChem (CID 44520716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).