5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C31H25F5N4O2 — CID 158172142

About 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158172142) has the molecular formula C31H25F5N4O2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 158172142
• Molecular Formula: C31H25F5N4O2
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.19
• IUPAC Name: 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F
• InChI: InChI=1S/C31H25F5N4O2/c1-15-27-23-13-25(23)31(35,36)29(27)40(39-15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42)/t18-,23?,25?/m1/s1
• InChIKey: AIBQXFRNCZCROB-HYCNBMAASA-N
• XLogP: 5.96
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158172142) is 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F.

What is the InChIKey of 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is AIBQXFRNCZCROB-HYCNBMAASA-N. The full InChI is InChI=1S/C31H25F5N4O2/c1-15-27-23-13-25(23)31(35,36)29(27)40(39-15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42)/t18-,23?,25?/m1/s1.

What are the key properties of 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 580.56 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).