5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H26F3N5O3 — CID 89351001

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351001) has the molecular formula C31H26F3N5O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351001
• Molecular Formula: C31H26F3N5O3
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.20
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C=O)c3c2C2CC(C3)C2)ccc1F
• InChI: InChI=1S/C31H26F3N5O3/c32-20-8-17(9-21(33)13-20)11-26(29-22(2-1-5-36-29)18-3-4-25(34)23(12-18)31(35)42)37-28(41)14-39-30-19-6-16(7-19)10-24(30)27(15-40)38-39/h1-5,8-9,12-13,15-16,19,26H,6-7,10-11,14H2,(H2,35,42)(H,37,41)/t16?,19?,26-/m0/s1
• InChIKey: GNPVODPTBBOHDB-GTIOVZTQSA-N
• XLogP: 4.42
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351001) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C=O)c3c2C2CC(C3)C2)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is GNPVODPTBBOHDB-GTIOVZTQSA-N. The full InChI is InChI=1S/C31H26F3N5O3/c32-20-8-17(9-21(33)13-20)11-26(29-22(2-1-5-36-29)18-3-4-25(34)23(12-18)31(35)42)37-28(41)14-39-30-19-6-16(7-19)10-24(30)27(15-40)38-39/h1-5,8-9,12-13,15-16,19,26H,6-7,10-11,14H2,(H2,35,42)(H,37,41)/t16?,19?,26-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 573.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).