2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid

C104H92F4N18O10 — CID 160765672

About 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid

2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid (PubChem CID 160765672) has the molecular formula C104H92F4N18O10 and a molecular weight of 1829.99 g/mol. Its IUPAC name is 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid
• PubChem CID: 160765672
• Molecular Formula: C104H92F4N18O10
• Molecular Weight: 1829.99 g/mol
• Exact Mass: 1828.72
• IUPAC Name: 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid
• SMILES: Cc1cc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)ccc1C(=O)O.Cc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)c(F)c3)nn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)cc3F)nn([C@@H](C)c3ccccn3)c2c1.[H]/N=C(\c1cnn(CC(C)(F)F)c1)c1ccc(-c2c(C)noc2C)cc1N[C@@H](C)c1ccccn1
• InChI: InChI=1S/C27H24N4O3.2C26H21FN4O3.C25H26F2N6O/c1-15-13-20(9-10-21(15)27(32)33)26-22-11-8-19(25-16(2)30-34-18(25)4)14-24(22)31(29-26)17(3)23-7-5-6-12-28-23;1-14-24(16(3)34-30-14)17-7-10-20-23(13-17)31(15(2)22-6-4-5-11-28-22)29-25(20)19-9-8-18(26(32)33)12-21(19)27;1-14-24(16(3)34-30-14)17-7-10-20-23(13-17)31(15(2)22-6-4-5-11-28-22)29-25(20)18-8-9-19(26(32)33)21(27)12-18;1-15(21-7-5-6-10-29-21)31-22-11-18(23-16(2)32-34-17(23)3)8-9-20(22)24(28)19-12-30-33(13-19)14-25(4,26)27/h5-14,17H,1-4H3,(H,32,33);2*4-13,15H,1-3H3,(H,32,33);5-13,15,28,31H,14H2,1-4H3/b;;;28-24+/t17-;3*15-/m0000/s1
• InChIKey: RYQQNSWLMBZPCU-NIHFPIMBSA-N
• XLogP: 23.41
• TPSA: 374.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.99
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid?

The IUPAC name of 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid (CID 160765672) is 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid?

The canonical SMILES for 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid is Cc1cc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)ccc1C(=O)O.Cc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)c(F)c3)nn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)cc3F)nn([C@@H](C)c3ccccn3)c2c1.[H]/N=C(\c1cnn(CC(C)(F)F)c1)c1ccc(-c2c(C)noc2C)cc1N[C@@H](C)c1ccccn1.

What is the InChIKey of 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid?

The InChIKey is RYQQNSWLMBZPCU-NIHFPIMBSA-N. The full InChI is InChI=1S/C27H24N4O3.2C26H21FN4O3.C25H26F2N6O/c1-15-13-20(9-10-21(15)27(32)33)26-22-11-8-19(25-16(2)30-34-18(25)4)14-24(22)31(29-26)17(3)23-7-5-6-12-28-23;1-14-24(16(3)34-30-14)17-7-10-20-23(13-17)31(15(2)22-6-4-5-11-28-22)29-25(20)19-9-8-18(26(32)33)12-21(19)27;1-14-24(16(3)34-30-14)17-7-10-20-23(13-17)31(15(2)22-6-4-5-11-28-22)29-25(20)18-8-9-19(26(32)33)21(27)12-18;1-15(21-7-5-6-10-29-21)31-22-11-18(23-16(2)32-34-17(23)3)8-9-20(22)24(28)19-12-30-33(13-19)14-25(4,26)27/h5-14,17H,1-4H3,(H,32,33);2*4-13,15H,1-3H3,(H,32,33);5-13,15,28,31H,14H2,1-4H3/b;;;28-24+/t17-;3*15-/m0000/s1.

What are the key properties of 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid?

2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid has a molecular weight of 1829.99 g/mol, XLogP of 23.41, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]aniline;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 160765672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).