[5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone

C29H20Cl2F3N3O4S — CID 162242966

About [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone

[5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone (PubChem CID 162242966) has the molecular formula C29H20Cl2F3N3O4S and a molecular weight of 634.46 g/mol. Its IUPAC name is [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
• PubChem CID: 162242966
• Molecular Formula: C29H20Cl2F3N3O4S
• Molecular Weight: 634.46 g/mol
• Exact Mass: 633.05
• IUPAC Name: [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
• SMILES: Nc1c(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)C4CC4)cc3C2)cnn1-c1c(Cl)cc(Oc2cccc(F)c2F)cc1Cl
• InChI: InChI=1S/C29H20Cl2F3N3O4S/c30-21-10-18(41-25-3-1-2-23(32)26(25)34)11-22(31)27(21)37-29(35)20(12-36-37)28(38)16-6-14-8-17(24(33)9-15(14)7-16)13-42(39,40)19-4-5-19/h1-3,7-12,19H,4-6,13,35H2
• InChIKey: ZWYIOKCVOZCVJC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.46
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone?

The IUPAC name of [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone (CID 162242966) is [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone is Nc1c(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)C4CC4)cc3C2)cnn1-c1c(Cl)cc(Oc2cccc(F)c2F)cc1Cl.

What is the InChIKey of [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone?

The InChIKey is ZWYIOKCVOZCVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3O4S/c30-21-10-18(41-25-3-1-2-23(32)26(25)34)11-22(31)27(21)37-29(35)20(12-36-37)28(38)16-6-14-8-17(24(33)9-15(14)7-16)13-42(39,40)19-4-5-19/h1-3,7-12,19H,4-6,13,35H2.

What are the key properties of [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone?

[5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone has a molecular weight of 634.46 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[2,6-dichloro-4-(2,3-difluorophenoxy)phenyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone is sourced from PubChem (CID 162242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).