5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C33H29F3N4O3 — CID 159427527

About 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 159427527) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 159427527
• Molecular Formula: C33H29F3N4O3
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• IUPAC Name: 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
• InChI: InChI=1S/C33H29F3N4O3/c1-17(41)30-29-20-4-5-21(12-20)32(29)40(39-30)16-25(42)13-22(9-18-10-23(34)15-24(35)11-18)31-26(3-2-8-38-31)19-6-7-28(36)27(14-19)33(37)43/h2-3,6-8,10-11,14-15,20-22H,4-5,9,12-13,16H2,1H3,(H2,37,43)/t20?,21?,22-/m1/s1
• InChIKey: CMZLUAXVZNRGMF-LZBANZJXSA-N
• XLogP: 6.01
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 159427527) is 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1.

What is the InChIKey of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is CMZLUAXVZNRGMF-LZBANZJXSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-17(41)30-29-20-4-5-21(12-20)32(29)40(39-30)16-25(42)13-22(9-18-10-23(34)15-24(35)11-18)31-26(3-2-8-38-31)19-6-7-28(36)27(14-19)33(37)43/h2-3,6-8,10-11,14-15,20-22H,4-5,9,12-13,16H2,1H3,(H2,37,43)/t20?,21?,22-/m1/s1.

What are the key properties of 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 586.61 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 159427527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).