1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea

C22H30F3N5O2S — CID 167359037

About 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 167359037) has the molecular formula C22H30F3N5O2S and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 167359037
• Molecular Formula: C22H30F3N5O2S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.21
• IUPAC Name: 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cc(C(F)F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ncc(CN(C)C)cc1F
• InChI: InChI=1S/C22H30F3N5O2S/c1-12(2)16-8-15(20(24)25)9-17(13(3)4)19(16)28-22(31)29-33(26,32)21-18(23)7-14(10-27-21)11-30(5)6/h7-10,12-13,20H,11H2,1-6H3,(H3,26,28,29,31,32)
• InChIKey: SVXNJSDIEHALCP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea (CID 167359037) is 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(C(F)F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ncc(CN(C)C)cc1F.

What is the InChIKey of 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is SVXNJSDIEHALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2S/c1-12(2)16-8-15(20(24)25)9-17(13(3)4)19(16)28-22(31)29-33(26,32)21-18(23)7-14(10-27-21)11-30(5)6/h7-10,12-13,20H,11H2,1-6H3,(H3,26,28,29,31,32).

What are the key properties of 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea?

1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 485.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 167359037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).