[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone

C32H30F3N5O5S — CID 134449177

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone (PubChem CID 134449177) has the molecular formula C32H30F3N5O5S and a molecular weight of 653.68 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone
• PubChem CID: 134449177
• Molecular Formula: C32H30F3N5O5S
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.19
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3cc(F)c(CCCS(=O)(=O)C4CCOCC4)cc3[nH]2)c1N
• InChI: InChI=1S/C32H30F3N5O5S/c1-18-12-29(45-31-23(33)5-2-6-24(31)34)37-17-28(18)40-32(36)22(16-38-40)30(41)27-15-20-13-25(35)19(14-26(20)39-27)4-3-11-46(42,43)21-7-9-44-10-8-21/h2,5-6,12-17,21,39H,3-4,7-11,36H2,1H3
• InChIKey: PDDYZDRNCPZECI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone (CID 134449177) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3cc(F)c(CCCS(=O)(=O)C4CCOCC4)cc3[nH]2)c1N.

What is the InChIKey of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone?

The InChIKey is PDDYZDRNCPZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O5S/c1-18-12-29(45-31-23(33)5-2-6-24(31)34)37-17-28(18)40-32(36)22(16-38-40)30(41)27-15-20-13-25(35)19(14-26(20)39-27)4-3-11-46(42,43)21-7-9-44-10-8-21/h2,5-6,12-17,21,39H,3-4,7-11,36H2,1H3.

What are the key properties of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone?

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone has a molecular weight of 653.68 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-fluoro-6-[3-(oxan-4-ylsulfonyl)propyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 134449177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).