3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C32H28F3N5O4 — CID 123796343

About 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 123796343) has the molecular formula C32H28F3N5O4 and a molecular weight of 603.60 g/mol. Its IUPAC name is 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
• PubChem CID: 123796343
• Molecular Formula: C32H28F3N5O4
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.21
• IUPAC Name: 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
• SMILES: Cc1c(F)cc(F)cc1CC(NC(=O)Cn1nc(C(=O)O)c2c1C1CCC2C1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C32H28F3N5O4/c1-15-19(10-20(33)13-24(15)35)12-25(28-21(3-2-8-37-28)16-6-7-23(34)22(11-16)31(36)42)38-26(41)14-40-30-18-5-4-17(9-18)27(30)29(39-40)32(43)44/h2-3,6-8,10-11,13,17-18,25H,4-5,9,12,14H2,1H3,(H2,36,42)(H,38,41)(H,43,44)
• InChIKey: PZPGGANXMPWQMV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The IUPAC name of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 123796343) is 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The canonical SMILES for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is Cc1c(F)cc(F)cc1CC(NC(=O)Cn1nc(C(=O)O)c2c1C1CCC2C1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.

What is the InChIKey of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The InChIKey is PZPGGANXMPWQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O4/c1-15-19(10-20(33)13-24(15)35)12-25(28-21(3-2-8-37-28)16-6-7-23(34)22(11-16)31(36)42)38-26(41)14-40-30-18-5-4-17(9-18)27(30)29(39-40)32(43)44/h2-3,6-8,10-11,13,17-18,25H,4-5,9,12,14H2,1H3,(H2,36,42)(H,38,41)(H,43,44).

What are the key properties of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 603.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluoro-2-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 123796343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).