N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

C34H33F2N7O2 — CID 70296575

About N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 70296575) has the molecular formula C34H33F2N7O2 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 70296575
• Molecular Formula: C34H33F2N7O2
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• SMILES: C=C(NC1CCC(NC(=O)c2cn3cc(F)ccc3n2)CC1)c1cc(F)cnc1Nc1cccc(-c2ccc(O)cc2CN)c1
• InChI: InChI=1S/C34H33F2N7O2/c1-20(39-25-6-8-26(9-7-25)41-34(45)31-19-43-18-23(35)5-12-32(43)42-31)30-15-24(36)17-38-33(30)40-27-4-2-3-21(13-27)29-11-10-28(44)14-22(29)16-37/h2-5,10-15,17-19,25-26,39,44H,1,6-9,16,37H2,(H,38,40)(H,41,45)
• InChIKey: DGDXUVMCRDEXHS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 129.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (CID 70296575) is N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is C=C(NC1CCC(NC(=O)c2cn3cc(F)ccc3n2)CC1)c1cc(F)cnc1Nc1cccc(-c2ccc(O)cc2CN)c1.

What is the InChIKey of N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is DGDXUVMCRDEXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N7O2/c1-20(39-25-6-8-26(9-7-25)41-34(45)31-19-43-18-23(35)5-12-32(43)42-31)30-15-24(36)17-38-33(30)40-27-4-2-3-21(13-27)29-11-10-28(44)14-22(29)16-37/h2-5,10-15,17-19,25-26,39,44H,1,6-9,16,37H2,(H,38,40)(H,41,45).

What are the key properties of N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?

N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 5.88, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[3-[2-(aminomethyl)-4-hydroxyphenyl]anilino]-5-fluoro-3-pyridinyl]ethenylamino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 70296575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).