N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C35H34FN5O3S — CID 159015163

About N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 159015163) has the molecular formula C35H34FN5O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 159015163
• Molecular Formula: C35H34FN5O3S
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.24
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C35H34FN5O3S/c1-35(2,3)18-33(42)38-26-15-24(19-37-20-26)22-8-9-31-29(16-22)34(41-40-31)32-17-28-27(6-5-7-30(28)39-32)23-12-21(13-25(36)14-23)10-11-45(4,43)44/h5-9,12-17,19-20,39H,10-11,18H2,1-4H3,(H,38,42)(H,40,41)
• InChIKey: JSZMNCQTEYJDCM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 159015163) is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is JSZMNCQTEYJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3S/c1-35(2,3)18-33(42)38-26-15-24(19-37-20-26)22-8-9-31-29(16-22)34(41-40-31)32-17-28-27(6-5-7-30(28)39-32)23-12-21(13-25(36)14-23)10-11-45(4,43)44/h5-9,12-17,19-20,39H,10-11,18H2,1-4H3,(H,38,42)(H,40,41).

What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 623.75 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 159015163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).