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]-3-methylbenzoic acid

C30H28F3N7O6 — CID 138694893

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]-3-methylbenzoic 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]-3-methylbenzoic acid (PubChem CID 138694893) has the molecular formula C30H28F3N7O6 and a molecular weight of 639.59 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]-3-methylbenzoic 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]-3-methylbenzoic acid
• PubChem CID: 138694893
• Molecular Formula: C30H28F3N7O6
• Molecular Weight: 639.59 g/mol
• Exact Mass: 639.21
• 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]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-n1cc(NC(=O)c2cccc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(C(N)=O)n1
• InChI: InChI=1S/C30H28F3N7O6/c1-16-12-18(27(43)44)8-9-22(16)40-14-21(24(38-40)25(34)41)37-26(42)20-7-5-6-19(36-20)17-10-11-35-23(13-17)39(15-30(31,32)33)28(45)46-29(2,3)4/h5-14H,15H2,1-4H3,(H2,34,41)(H,37,42)(H,43,44)
• InChIKey: PWPANHRFUCVSAC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 182.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	4.99
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]-3-methylbenzoic 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]-3-methylbenzoic acid (CID 138694893) 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]-3-methylbenzoic 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]-3-methylbenzoic 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]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1cc(NC(=O)c2cccc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(C(N)=O)n1.

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]-3-methylbenzoic acid?

The InChIKey is PWPANHRFUCVSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O6/c1-16-12-18(27(43)44)8-9-22(16)40-14-21(24(38-40)25(34)41)37-26(42)20-7-5-6-19(36-20)17-10-11-35-23(13-17)39(15-30(31,32)33)28(45)46-29(2,3)4/h5-14H,15H2,1-4H3,(H2,34,41)(H,37,42)(H,43,44).

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]-3-methylbenzoic 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]-3-methylbenzoic acid has a molecular weight of 639.59 g/mol, XLogP of 4.99, 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]-3-methylbenzoic acid is sourced from PubChem (CID 138694893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).