2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

C34H36FN5O4 — CID 59190402

IUPAC2-[3-[2-[(dimethylamino)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)cc4CN(C)C)c3)CC2)n1
InChIInChI=1S/C34H36FN5O4/c1-21-6-4-9-31(37-21)33(43)39-26-12-10-25(11-13-26)38-32(42)30-18-24(35)19-36-34(30)44-28-8-5-7-22(17-28)29-15-14-27(41)16-23(29)20-40(2)3/h4-9,14-19,25-26,41H,10-13,20H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyDNONIZUKZJQPPF-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.62
Rot. Bonds9

About 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide

2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59190402) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID59190402
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name2-[3-[2-[(dimethylamino)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)cc4CN(C)C)c3)CC2)n1
InChIInChI=1S/C34H36FN5O4/c1-21-6-4-9-31(37-21)33(43)39-26-12-10-25(11-13-26)38-32(42)30-18-24(35)19-36-34(30)44-28-8-5-7-22(17-28)29-15-14-27(41)16-23(29)20-40(2)3/h4-9,14-19,25-26,41H,10-13,20H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyDNONIZUKZJQPPF-UHFFFAOYSA-N
XLogP5.62
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide (CID 59190402) is 2-[3-[2-[(dimethylamino)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-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[2-[(dimethylamino)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)cc4CN(C)C)c3)CC2)n1.
What is the InChIKey of 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is DNONIZUKZJQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-21-6-4-9-31(37-21)33(43)39-26-12-10-25(11-13-26)38-32(42)30-18-24(35)19-36-34(30)44-28-8-5-7-22(17-28)29-15-14-27(41)16-23(29)20-40(2)3/h4-9,14-19,25-26,41H,10-13,20H2,1-3H3,(H,38,42)(H,39,43).
What are the key properties of 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide?
2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59190402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).