6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide

C22H20FN5O2S — CID 136850830

About 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide

6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide (PubChem CID 136850830) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide
• PubChem CID: 136850830
• Molecular Formula: C22H20FN5O2S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.13
• IUPAC Name: 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1cc2ccc(F)cc2[nH]1)c1cc(=O)[nH]c(-c2ccccn2)n1
• InChI: InChI=1S/C22H20FN5O2S/c1-31-9-7-15(18-12-20(29)28-21(26-18)16-4-2-3-8-24-16)27-22(30)19-10-13-5-6-14(23)11-17(13)25-19/h2-6,8,10-12,15,25H,7,9H2,1H3,(H,27,30)(H,26,28,29)/t15-/m0/s1
• InChIKey: UUHDWFHKPHDFCB-HNNXBMFYSA-N
• XLogP: 3.68
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

The IUPAC name of 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide (CID 136850830) is 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide is CSCC[C@H](NC(=O)c1cc2ccc(F)cc2[nH]1)c1cc(=O)[nH]c(-c2ccccn2)n1.

What is the InChIKey of 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

The InChIKey is UUHDWFHKPHDFCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-31-9-7-15(18-12-20(29)28-21(26-18)16-4-2-3-8-24-16)27-22(30)19-10-13-5-6-14(23)11-17(13)25-19/h2-6,8,10-12,15,25H,7,9H2,1H3,(H,27,30)(H,26,28,29)/t15-/m0/s1.

What are the key properties of 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 136850830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).