N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

C36H37FN6O4 — CID 59190427

IUPACN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12
InChIInChI=1S/C36H37FN6O4/c1-22-6-4-9-33-41-32(21-43(22)33)35(46)40-27-12-10-26(11-13-27)39-34(45)31-18-25(37)19-38-36(31)47-29-8-5-7-23(17-29)30-15-14-28(44)16-24(30)20-42(2)3/h4-9,14-19,21,26-27,44H,10-13,20H2,1-3H3,(H,39,45)(H,40,46)
InChIKeyKGEIAZQIRCWTQH-UHFFFAOYSA-N
MW636.73 g/mol
LogP5.87
Rot. Bonds9

About N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190427) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190427
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12
InChIInChI=1S/C36H37FN6O4/c1-22-6-4-9-33-41-32(21-43(22)33)35(46)40-27-12-10-26(11-13-27)39-34(45)31-18-25(37)19-38-36(31)47-29-8-5-7-23(17-29)30-15-14-28(44)16-24(30)20-42(2)3/h4-9,14-19,21,26-27,44H,10-13,20H2,1-3H3,(H,39,45)(H,40,46)
InChIKeyKGEIAZQIRCWTQH-UHFFFAOYSA-N
XLogP5.87
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 59190427) is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12.
What is the InChIKey of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is KGEIAZQIRCWTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-22-6-4-9-33-41-32(21-43(22)33)35(46)40-27-12-10-26(11-13-27)39-34(45)31-18-25(37)19-38-36(31)47-29-8-5-7-23(17-29)30-15-14-28(44)16-24(30)20-42(2)3/h4-9,14-19,21,26-27,44H,10-13,20H2,1-3H3,(H,39,45)(H,40,46).
What are the key properties of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).