2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

C38H43FN6O4 — CID 59190517

IUPAC2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)n1
InChIInChI=1S/C38H43FN6O4/c1-23-6-4-9-34(42-23)37(48)44-31-13-11-30(12-14-31)43-36(47)33-18-29(39)19-40-38(33)49-32-8-5-7-26(17-32)27-10-15-35(46)28(16-27)22-45-20-24(2)41-25(3)21-45/h4-10,15-19,24-25,30-31,41,46H,11-14,20-22H2,1-3H3,(H,43,47)(H,44,48)/t24-,25+,30?,31?
InChIKeyUREGCIGGGZPWLR-YERGFUTFSA-N
MW666.80 g/mol
LogP5.74
Rot. Bonds9

About 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59190517) has the molecular formula C38H43FN6O4 and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)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-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59190517
Molecular FormulaC38H43FN6O4
Molecular Weight666.80 g/mol
Exact Mass666.33
IUPAC Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)n1
InChIInChI=1S/C38H43FN6O4/c1-23-6-4-9-34(42-23)37(48)44-31-13-11-30(12-14-31)43-36(47)33-18-29(39)19-40-38(33)49-32-8-5-7-26(17-32)27-10-15-35(46)28(16-27)22-45-20-24(2)41-25(3)21-45/h4-10,15-19,24-25,30-31,41,46H,11-14,20-22H2,1-3H3,(H,43,47)(H,44,48)/t24-,25+,30?,31?
InChIKeyUREGCIGGGZPWLR-YERGFUTFSA-N
XLogP5.74
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 55.74
H-Bond Donors ≤ 54
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-[(6-methylpyridine-2-carbonyl)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-[(6-methylpyridine-2-carbonyl)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-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 59190517) is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)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-[(6-methylpyridine-2-carbonyl)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-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is Cc1cccc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)n1.
What is the InChIKey of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is UREGCIGGGZPWLR-YERGFUTFSA-N. The full InChI is InChI=1S/C38H43FN6O4/c1-23-6-4-9-34(42-23)37(48)44-31-13-11-30(12-14-31)43-36(47)33-18-29(39)19-40-38(33)49-32-8-5-7-26(17-32)27-10-15-35(46)28(16-27)22-45-20-24(2)41-25(3)21-45/h4-10,15-19,24-25,30-31,41,46H,11-14,20-22H2,1-3H3,(H,43,47)(H,44,48)/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-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 666.80 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 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-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59190517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).