N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

C39H42FN5O4 — CID 143900870

About N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 143900870) has the molecular formula C39H42FN5O4 and a molecular weight of 663.79 g/mol. Its IUPAC name is N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 143900870
• Molecular Formula: C39H42FN5O4
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.32
• IUPAC Name: N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• SMILES: Cc1cccc2nc(C(=O)NC3CCC(CCCC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12
• InChI: InChI=1S/C39H42FN5O4/c1-25-7-4-12-37-43-35(24-45(25)37)38(48)42-30-15-13-26(14-16-30)8-5-11-36(47)34-21-29(40)22-41-39(34)49-32-10-6-9-27(20-32)33-18-17-31(46)19-28(33)23-44(2)3/h4,6-7,9-10,12,17-22,24,26,30,46H,5,8,11,13-16,23H2,1-3H3,(H,42,48)
• InChIKey: ITESGDDMTVIBTF-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 143900870) is N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1cccc2nc(C(=O)NC3CCC(CCCC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN(C)C)c4)CC3)cn12.

What is the InChIKey of N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is ITESGDDMTVIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-25-7-4-12-37-43-35(24-45(25)37)38(48)42-30-15-13-26(14-16-30)8-5-11-36(47)34-21-29(40)22-41-39(34)49-32-10-6-9-27(20-32)33-18-17-31(46)19-28(33)23-44(2)3/h4,6-7,9-10,12,17-22,24,26,30,46H,5,8,11,13-16,23H2,1-3H3,(H,42,48).

What are the key properties of N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?

N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 663.79 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-3-pyridinyl]-4-oxobutyl]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 143900870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).