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

C38H40FN9O2 — CID 156840704

About N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840704) has the molecular formula C38H40FN9O2 and a molecular weight of 673.80 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 156840704
• Molecular Formula: C38H40FN9O2
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.33
• IUPAC Name: N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1c(F)cc(C(=O)Nc2cc(CN3CCN(CCO)CC3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C38H40FN9O2/c1-26-28(7-8-33-22-41-36-35(6-5-9-48(33)36)43-32-21-42-45(4)24-32)18-29(19-34(26)39)37(50)44-31-17-27(16-30(20-31)38(2,3)25-40)23-47-12-10-46(11-13-47)14-15-49/h5-6,9,16-22,24,43,49H,10-15,23H2,1-4H3,(H,44,50)
• InChIKey: PVRXJOLQHKNJCM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 126.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840704) is N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1c(F)cc(C(=O)Nc2cc(CN3CCN(CCO)CC3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

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

The InChIKey is PVRXJOLQHKNJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN9O2/c1-26-28(7-8-33-22-41-36-35(6-5-9-48(33)36)43-32-21-42-45(4)24-32)18-29(19-34(26)39)37(50)44-31-17-27(16-30(20-31)38(2,3)25-40)23-47-12-10-46(11-13-47)14-15-49/h5-6,9,16-22,24,43,49H,10-15,23H2,1-4H3,(H,44,50).

What are the key properties of N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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 673.80 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyanopropan-2-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-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 156840704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).