N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C36H35FN8O2 — CID 156840707

About N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840707) has the molecular formula C36H35FN8O2 and a molecular weight of 630.73 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 156840707
• Molecular Formula: C36H35FN8O2
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.29
• IUPAC Name: N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2ccc(CN3CCOCC3)c(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C36H35FN8O2/c1-24-16-32(37)30(35(46)42-27-9-7-26(21-44-12-14-47-15-13-44)31(18-27)36(2,3)23-38)17-25(24)8-10-29-20-39-34-33(6-5-11-45(29)34)41-28-19-40-43(4)22-28/h5-7,9,11,16-20,22,41H,12-15,21H2,1-4H3,(H,42,46)
• InChIKey: CGKWWECITZXPRW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 112.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840707) is N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2ccc(CN3CCOCC3)c(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

What is the InChIKey of N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is CGKWWECITZXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN8O2/c1-24-16-32(37)30(35(46)42-27-9-7-26(21-44-12-14-47-15-13-44)31(18-27)36(2,3)23-38)17-25(24)8-10-29-20-39-34-33(6-5-11-45(29)34)41-28-19-40-43(4)22-28/h5-7,9,11,16-20,22,41H,12-15,21H2,1-4H3,(H,42,46).

What are the key properties of N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 630.73 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyanopropan-2-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).