[5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol

C29H31ClFN5O2S2 — CID 145211070

About [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol

[5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol (PubChem CID 145211070) has the molecular formula C29H31ClFN5O2S2 and a molecular weight of 600.19 g/mol. Its IUPAC name is [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol.

Molecular Properties

• Compound Name: [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol
• PubChem CID: 145211070
• Molecular Formula: C29H31ClFN5O2S2
• Molecular Weight: 600.19 g/mol
• Exact Mass: 599.16
• IUPAC Name: [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol
• SMILES: CC.CS.CSNc1cc2cc(C(=O)c3cnn(-c4c(C)cc(Oc5ccccc5)cc4F)c3N)[nH]c2cc1Cl
• InChI: InChI=1S/C26H21ClFN5O2S.C2H6.CH4S/c1-14-8-17(35-16-6-4-3-5-7-16)11-20(28)24(14)33-26(29)18(13-30-33)25(34)23-10-15-9-22(32-36-2)19(27)12-21(15)31-23;2*1-2/h3-13,31-32H,29H2,1-2H3;1-2H3;2H,1H3
• InChIKey: RLPKBLORNIDORG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 97.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.19
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol?

The IUPAC name of [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol (CID 145211070) is [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol.

What is the SMILES notation for [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol?

The canonical SMILES for [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol is CC.CS.CSNc1cc2cc(C(=O)c3cnn(-c4c(C)cc(Oc5ccccc5)cc4F)c3N)[nH]c2cc1Cl.

What is the InChIKey of [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol?

The InChIKey is RLPKBLORNIDORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2S.C2H6.CH4S/c1-14-8-17(35-16-6-4-3-5-7-16)11-20(28)24(14)33-26(29)18(13-30-33)25(34)23-10-15-9-22(32-36-2)19(27)12-21(15)31-23;2*1-2/h3-13,31-32H,29H2,1-2H3;1-2H3;2H,1H3.

What are the key properties of [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol?

[5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol has a molecular weight of 600.19 g/mol, XLogP of 8.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-(2-fluoro-6-methyl-4-phenoxyphenyl)pyrazol-4-yl]-[6-chloro-5-(methylsulfanylamino)-1H-indol-2-yl]methanone;ethane;methanethiol is sourced from PubChem (CID 145211070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).