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

C37H44FN7O4 — CID 59190428

IUPAC2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-27-9-8-26(16-34(27)46)25-6-5-7-31(15-25)49-37-32(17-28(38)18-39-37)35(47)41-29-10-12-30(13-11-29)42-36(48)33-14-24(3)44(4)43-33/h5-9,14-18,22-23,29-30,40,46H,10-13,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?
InChIKeyYMDDNHVKLZLDFS-KUKIJGICSA-N
MW669.80 g/mol
LogP5.08
Rot. Bonds9

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

2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190428) has the molecular formula C37H44FN7O4 and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
PubChem CID59190428
Molecular FormulaC37H44FN7O4
Molecular Weight669.80 g/mol
Exact Mass669.34
IUPAC Name2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-27-9-8-26(16-34(27)46)25-6-5-7-31(15-25)49-37-32(17-28(38)18-39-37)35(47)41-29-10-12-30(13-11-29)42-36(48)33-14-24(3)44(4)43-33/h5-9,14-18,22-23,29-30,40,46H,10-13,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?
InChIKeyYMDDNHVKLZLDFS-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190428) is 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-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(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C.
What is the InChIKey of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is YMDDNHVKLZLDFS-KUKIJGICSA-N. The full InChI is InChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-27-9-8-26(16-34(27)46)25-6-5-7-31(15-25)49-37-32(17-28(38)18-39-37)35(47)41-29-10-12-30(13-11-29)42-36(48)33-14-24(3)44(4)43-33/h5-9,14-18,22-23,29-30,40,46H,10-13,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29?,30?.
What are the key properties of 2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-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-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).