4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid

C30H31F5N6O3 — CID 137377087

About 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 137377087) has the molecular formula C30H31F5N6O3 and a molecular weight of 618.61 g/mol. Its IUPAC name is 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 137377087
• Molecular Formula: C30H31F5N6O3
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C30H31F5N6O3/c1-18-17-41(8-7-38(18)2)26-15-24(32)22(19-3-6-27(36-16-19)39-9-11-40(12-10-39)29(43)44)14-25(26)37-28(42)21-5-4-20(31)13-23(21)30(33,34)35/h3-6,13-16,18H,7-12,17H2,1-2H3,(H,37,42)(H,43,44)/t18-/m1/s1
• InChIKey: UWQUJJHGPCOLED-GOSISDBHSA-N
• XLogP: 5.24
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 137377087) is 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.

What is the InChIKey of 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is UWQUJJHGPCOLED-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31F5N6O3/c1-18-17-41(8-7-38(18)2)26-15-24(32)22(19-3-6-27(36-16-19)39-9-11-40(12-10-39)29(43)44)14-25(26)37-28(42)21-5-4-20(31)13-23(21)30(33,34)35/h3-6,13-16,18H,7-12,17H2,1-2H3,(H,37,42)(H,43,44)/t18-/m1/s1.

What are the key properties of 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?

4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 618.61 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137377087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).