[4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid

C36H41FN6O4 — CID 174216406

About [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid

[4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid (PubChem CID 174216406) has the molecular formula C36H41FN6O4 and a molecular weight of 640.76 g/mol. Its IUPAC name is [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
• PubChem CID: 174216406
• Molecular Formula: C36H41FN6O4
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.32
• IUPAC Name: [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
• SMILES: Cc1cc(-c2ncnn3cc(CCC[C@H](F)CN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)O
• InChI: InChI=1S/C36H41FN6O4/c1-23-17-28(9-10-29(23)19-38-36(46)47)34-32-18-24(20-43(32)40-22-39-34)3-2-4-30(37)21-42-15-13-26(14-16-42)25-5-7-27(8-6-25)31-11-12-33(44)41-35(31)45/h5-10,17-18,20,22,26,30-31,38H,2-4,11-16,19,21H2,1H3,(H,46,47)(H,41,44,45)/t30-,31?/m0/s1
• InChIKey: OWIPBSYWMDQAKN-FSRLHOSWSA-N
• XLogP: 5.53
• TPSA: 128.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?

The IUPAC name of [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid (CID 174216406) is [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid.

What is the SMILES notation for [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?

The canonical SMILES for [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid is Cc1cc(-c2ncnn3cc(CCC[C@H](F)CN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)O.

What is the InChIKey of [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?

The InChIKey is OWIPBSYWMDQAKN-FSRLHOSWSA-N. The full InChI is InChI=1S/C36H41FN6O4/c1-23-17-28(9-10-29(23)19-38-36(46)47)34-32-18-24(20-43(32)40-22-39-34)3-2-4-30(37)21-42-15-13-26(14-16-42)25-5-7-27(8-6-25)31-11-12-33(44)41-35(31)45/h5-10,17-18,20,22,26,30-31,38H,2-4,11-16,19,21H2,1H3,(H,46,47)(H,41,44,45)/t30-,31?/m0/s1.

What are the key properties of [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?

[4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid has a molecular weight of 640.76 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[(4S)-5-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]-4-fluoropentyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid is sourced from PubChem (CID 174216406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).