2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

C37H41FN6O4 — CID 90643915

IUPAC2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5ncccc5O)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C37H41FN6O4/c1-23-20-44(21-24(2)41-23)22-25-8-10-26(11-9-25)27-5-3-6-31(17-27)48-37-32(18-28(38)19-40-37)35(46)42-29-12-14-30(15-13-29)43-36(47)34-33(45)7-4-16-39-34/h3-11,16-19,23-24,29-30,41,45H,12-15,20-22H2,1-2H3,(H,42,46)(H,43,47)/t23-,24+,29?,30?
InChIKeyOYEUVOUPAFDHRV-FEUHWDRCSA-N
MW652.77 g/mol
LogP5.43
Rot. Bonds9

About 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 90643915) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID90643915
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Name2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5ncccc5O)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C37H41FN6O4/c1-23-20-44(21-24(2)41-23)22-25-8-10-26(11-9-25)27-5-3-6-31(17-27)48-37-32(18-28(38)19-40-37)35(46)42-29-12-14-30(15-13-29)43-36(47)34-33(45)7-4-16-39-34/h3-11,16-19,23-24,29-30,41,45H,12-15,20-22H2,1-2H3,(H,42,46)(H,43,47)/t23-,24+,29?,30?
InChIKeyOYEUVOUPAFDHRV-FEUHWDRCSA-N
XLogP5.43
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 90643915) is 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5ncccc5O)CC4)c3)cc2)C[C@H](C)N1.
What is the InChIKey of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is OYEUVOUPAFDHRV-FEUHWDRCSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-23-20-44(21-24(2)41-23)22-25-8-10-26(11-9-25)27-5-3-6-31(17-27)48-37-32(18-28(38)19-40-37)35(46)42-29-12-14-30(15-13-29)43-36(47)34-33(45)7-4-16-39-34/h3-11,16-19,23-24,29-30,41,45H,12-15,20-22H2,1-2H3,(H,42,46)(H,43,47)/t23-,24+,29?,30?.
What are the key properties of 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 652.77 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 90643915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).