4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid

C29H26F3N7O6 — CID 138695354

About 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid

4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138695354) has the molecular formula C29H26F3N7O6 and a molecular weight of 625.56 g/mol. Its IUPAC name is 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid
• PubChem CID: 138695354
• Molecular Formula: C29H26F3N7O6
• Molecular Weight: 625.56 g/mol
• Exact Mass: 625.19
• IUPAC Name: 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cccc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)n2)ccn1
• InChI: InChI=1S/C29H26F3N7O6/c1-28(2,3)45-27(44)38(15-29(30,31)32)22-13-17(11-12-34-22)19-5-4-6-20(35-19)25(41)36-21-14-39(37-23(21)24(33)40)18-9-7-16(8-10-18)26(42)43/h4-14H,15H2,1-3H3,(H2,33,40)(H,36,41)(H,42,43)
• InChIKey: CAHICMZWLYJHBX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 182.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138695354) is 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2cccc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)n2)ccn1.

What is the InChIKey of 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The InChIKey is CAHICMZWLYJHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O6/c1-28(2,3)45-27(44)38(15-29(30,31)32)22-13-17(11-12-34-22)19-5-4-6-20(35-19)25(41)36-21-14-39(37-23(21)24(33)40)18-9-7-16(8-10-18)26(42)43/h4-14H,15H2,1-3H3,(H2,33,40)(H,36,41)(H,42,43).

What are the key properties of 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid?

4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 625.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carbamoyl-4-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138695354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).