3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C34H31F4N7O4S — CID 118195007

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(C5CCNCC5)c4)cnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H30FN7O2S.C2HF3O2/c1-22-5-7-29(8-6-22)43(41,42)40-21-31(26-17-36-38(19-26)18-23-3-2-4-27(33)13-23)30-14-24(15-35-32(30)40)25-16-37-39(20-25)28-9-11-34-12-10-28;3-2(4,5)1(6)7/h2-8,13-17,19-21,28,34H,9-12,18H2,1H3;(H,6,7)
InChIKeyKUHLIVJRRYUMAT-UHFFFAOYSA-N
MW709.73 g/mol
LogP6.05
Rot. Bonds7

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118195007) has the molecular formula C34H31F4N7O4S and a molecular weight of 709.73 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118195007
Molecular FormulaC34H31F4N7O4S
Molecular Weight709.73 g/mol
Exact Mass709.21
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(C5CCNCC5)c4)cnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H30FN7O2S.C2HF3O2/c1-22-5-7-29(8-6-22)43(41,42)40-21-31(26-17-36-38(19-26)18-23-3-2-4-27(33)13-23)30-14-24(15-35-32(30)40)25-16-37-39(20-25)28-9-11-34-12-10-28;3-2(4,5)1(6)7/h2-8,13-17,19-21,28,34H,9-12,18H2,1H3;(H,6,7)
InChIKeyKUHLIVJRRYUMAT-UHFFFAOYSA-N
XLogP6.05
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 118195007) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(C5CCNCC5)c4)cnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KUHLIVJRRYUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2S.C2HF3O2/c1-22-5-7-29(8-6-22)43(41,42)40-21-31(26-17-36-38(19-26)18-23-3-2-4-27(33)13-23)30-14-24(15-35-32(30)40)25-16-37-39(20-25)28-9-11-34-12-10-28;3-2(4,5)1(6)7/h2-8,13-17,19-21,28,34H,9-12,18H2,1H3;(H,6,7).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 709.73 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118195007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).