2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

C37H44FN7O4 — CID 59190459

IUPAC2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cc(O)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-25-13-27(15-31(46)14-25)26-6-5-7-32(16-26)49-37-33(17-28(38)18-39-37)35(47)41-29-8-10-30(11-9-29)42-36(48)34-12-24(3)44(4)43-34/h5-7,12-18,22-23,29-30,40,46H,8-11,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?
InChIKeyIPAJHMLMONLPPL-KUKIJGICSA-N
MW669.80 g/mol
LogP5.08
Rot. Bonds9

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

2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190459) has the molecular formula C37H44FN7O4 and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
PubChem CID59190459
Molecular FormulaC37H44FN7O4
Molecular Weight669.80 g/mol
Exact Mass669.34
IUPAC Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cc(O)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-25-13-27(15-31(46)14-25)26-6-5-7-32(16-26)49-37-33(17-28(38)18-39-37)35(47)41-29-8-10-30(11-9-29)42-36(48)34-12-24(3)44(4)43-34/h5-7,12-18,22-23,29-30,40,46H,8-11,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?
InChIKeyIPAJHMLMONLPPL-KUKIJGICSA-N
XLogP5.08
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190459) is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cc(O)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C.
What is the InChIKey of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is IPAJHMLMONLPPL-KUKIJGICSA-N. The full InChI is InChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-25-13-27(15-31(46)14-25)26-6-5-7-32(16-26)49-37-33(17-28(38)18-39-37)35(47)41-29-8-10-30(11-9-29)42-36(48)34-12-24(3)44(4)43-34/h5-7,12-18,22-23,29-30,40,46H,8-11,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?.
What are the key properties of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).