2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide

C39H44FN5O5 — CID 59190430

IUPAC2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)c1
InChIInChI=1S/C39H44FN5O5/c1-23-7-13-36(47)33(15-23)37(48)43-30-9-11-31(12-10-30)44-38(49)34-18-29(40)19-41-39(34)50-32-6-4-5-26(17-32)27-8-14-35(46)28(16-27)22-45-20-24(2)42-25(3)21-45/h4-8,13-19,24-25,30-31,42,46-47H,9-12,20-22H2,1-3H3,(H,43,48)(H,44,49)/t24-,25+,30?,31?
InChIKeyDDWPYEFNBNBYHJ-YERGFUTFSA-N
MW681.81 g/mol
LogP6.05
Rot. Bonds9

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

2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59190430) has the molecular formula C39H44FN5O5 and a molecular weight of 681.81 g/mol. Its IUPAC name is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59190430
Molecular FormulaC39H44FN5O5
Molecular Weight681.81 g/mol
Exact Mass681.33
IUPAC Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)c1
InChIInChI=1S/C39H44FN5O5/c1-23-7-13-36(47)33(15-23)37(48)43-30-9-11-31(12-10-30)44-38(49)34-18-29(40)19-41-39(34)50-32-6-4-5-26(17-32)27-8-14-35(46)28(16-27)22-45-20-24(2)42-25(3)21-45/h4-8,13-19,24-25,30-31,42,46-47H,9-12,20-22H2,1-3H3,(H,43,48)(H,44,49)/t24-,25+,30?,31?
InChIKeyDDWPYEFNBNBYHJ-YERGFUTFSA-N
XLogP6.05
TPSA136.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 56.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 59190430) is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is Cc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)c1.
What is the InChIKey of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is DDWPYEFNBNBYHJ-YERGFUTFSA-N. The full InChI is InChI=1S/C39H44FN5O5/c1-23-7-13-36(47)33(15-23)37(48)43-30-9-11-31(12-10-30)44-38(49)34-18-29(40)19-41-39(34)50-32-6-4-5-26(17-32)27-8-14-35(46)28(16-27)22-45-20-24(2)42-25(3)21-45/h4-8,13-19,24-25,30-31,42,46-47H,9-12,20-22H2,1-3H3,(H,43,48)(H,44,49)/t24-,25+,30?,31?.
What are the key properties of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 681.81 g/mol, XLogP of 6.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59190430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).