2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid

C23H28F4N3O8PS — CID 75294960

IUPAC2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid
SMILESCCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1.O=P(O)(O)O
InChIInChI=1S/C23H25F4N3O4S.H3O4P/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31;1-5(2,3)4/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31);(H3,1,2,3,4)
InChIKeyDPIBBVZDLOOJRM-UHFFFAOYSA-N
MW613.52 g/mol
LogP2.87
Rot. Bonds8

About 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid

2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid (PubChem CID 75294960) has the molecular formula C23H28F4N3O8PS and a molecular weight of 613.52 g/mol. Its IUPAC name is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid.

Molecular Properties

Compound Name2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid
PubChem CID75294960
Molecular FormulaC23H28F4N3O8PS
Molecular Weight613.52 g/mol
Exact Mass613.13
IUPAC Name2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid
SMILESCCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1.O=P(O)(O)O
InChIInChI=1S/C23H25F4N3O4S.H3O4P/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31;1-5(2,3)4/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31);(H3,1,2,3,4)
InChIKeyDPIBBVZDLOOJRM-UHFFFAOYSA-N
XLogP2.87
TPSA203.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid?
The IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid (CID 75294960) is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid.
What is the SMILES notation for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid?
The canonical SMILES for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid is CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1.O=P(O)(O)O.
What is the InChIKey of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid?
The InChIKey is DPIBBVZDLOOJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O4S.H3O4P/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31;1-5(2,3)4/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31);(H3,1,2,3,4).
What are the key properties of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid?
2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid has a molecular weight of 613.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide;phosphoric acid is sourced from PubChem (CID 75294960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).