N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

C25H19F4N5O4S — CID 24958729

IUPACN-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
SMILESCS(=O)(=O)NC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2cccnc21
InChIInChI=1S/C25H19F4N5O4S/c1-39(37,38)32-22(35)14-33-13-20(19-3-2-10-30-23(19)33)24(36,25(27,28)29)16-4-9-21-15(11-16)12-31-34(21)18-7-5-17(26)6-8-18/h2-13,36H,14H2,1H3,(H,32,35)
InChIKeyIZLREXASYWICOD-UHFFFAOYSA-N
MW561.52 g/mol
LogP3.39
Rot. Bonds6

About N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (PubChem CID 24958729) has the molecular formula C25H19F4N5O4S and a molecular weight of 561.52 g/mol. Its IUPAC name is N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
PubChem CID24958729
Molecular FormulaC25H19F4N5O4S
Molecular Weight561.52 g/mol
Exact Mass561.11
IUPAC NameN-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
SMILESCS(=O)(=O)NC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2cccnc21
InChIInChI=1S/C25H19F4N5O4S/c1-39(37,38)32-22(35)14-33-13-20(19-3-2-10-30-23(19)33)24(36,25(27,28)29)16-4-9-21-15(11-16)12-31-34(21)18-7-5-17(26)6-8-18/h2-13,36H,14H2,1H3,(H,32,35)
InChIKeyIZLREXASYWICOD-UHFFFAOYSA-N
XLogP3.39
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The IUPAC name of N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (CID 24958729) is N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is CS(=O)(=O)NC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2cccnc21.
What is the InChIKey of N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The InChIKey is IZLREXASYWICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O4S/c1-39(37,38)32-22(35)14-33-13-20(19-3-2-10-30-23(19)33)24(36,25(27,28)29)16-4-9-21-15(11-16)12-31-34(21)18-7-5-17(26)6-8-18/h2-13,36H,14H2,1H3,(H,32,35).
What are the key properties of N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide has a molecular weight of 561.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-2-[3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 24958729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).