7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one

C28H25ClF2N4O3 — CID 118955321

About 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one

7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one (PubChem CID 118955321) has the molecular formula C28H25ClF2N4O3 and a molecular weight of 538.98 g/mol. Its IUPAC name is 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one.

Molecular Properties

• Compound Name: 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one
• PubChem CID: 118955321
• Molecular Formula: C28H25ClF2N4O3
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.16
• IUPAC Name: 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one
• SMILES: Cn1[nH]c(=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCOCC4)nc3C(N)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C28H25ClF2N4O3/c1-35-26-21(4-5-22(29)24(26)27(36)34-35)20-3-2-19(6-7-28(37)8-10-38-11-9-28)33-25(20)23(32)14-16-12-17(30)15-18(31)13-16/h2-5,12-13,15,23,37H,8-11,14,32H2,1H3,(H,34,36)
• InChIKey: OFJYRHGMJRYWCO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 106.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one?

The IUPAC name of 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one (CID 118955321) is 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one.

What is the SMILES notation for 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one?

The canonical SMILES for 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCOCC4)nc3C(N)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one?

The InChIKey is OFJYRHGMJRYWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4O3/c1-35-26-21(4-5-22(29)24(26)27(36)34-35)20-3-2-19(6-7-28(37)8-10-38-11-9-28)33-25(20)23(32)14-16-12-17(30)15-18(31)13-16/h2-5,12-13,15,23,37H,8-11,14,32H2,1H3,(H,34,36).

What are the key properties of 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one?

7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one has a molecular weight of 538.98 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-pyridinyl]-4-chloro-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 118955321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).