2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide

C31H29F2N5O5S — CID 159607861

About 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide

2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide (PubChem CID 159607861) has the molecular formula C31H29F2N5O5S and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide
• PubChem CID: 159607861
• Molecular Formula: C31H29F2N5O5S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide
• SMILES: Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CC(=O)NC(C)C)cc3C2)c1N
• InChI: InChI=1S/C31H29F2N5O5S/c1-17(2)37-28(39)16-44(41,42)15-22-11-19-9-21(10-20(19)12-25(22)33)30(40)23-13-36-38(31(23)34)26-14-35-29(8-18(26)3)43-27-7-5-4-6-24(27)32/h4-8,10-14,17H,9,15-16,34H2,1-3H3,(H,37,39)
• InChIKey: MMHRGCXDCABGEG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 146.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide (CID 159607861) is 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide is Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CC(=O)NC(C)C)cc3C2)c1N.

What is the InChIKey of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide?

The InChIKey is MMHRGCXDCABGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O5S/c1-17(2)37-28(39)16-44(41,42)15-22-11-19-9-21(10-20(19)12-25(22)33)30(40)23-13-36-38(31(23)34)26-14-35-29(8-18(26)3)43-27-7-5-4-6-24(27)32/h4-8,10-14,17H,9,15-16,34H2,1-3H3,(H,37,39).

What are the key properties of 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide?

2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide has a molecular weight of 621.67 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 159607861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).