1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol

C37H38FN7O4S — CID 90031142

IUPAC1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCOc1nc(N2CCN(CC(C)O)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H38FN7O4S/c1-25-7-9-31(10-8-25)50(47,48)45-24-34(29-20-40-44(23-29)22-27-5-4-6-30(38)17-27)33-18-28(19-39-36(33)45)32-11-12-35(41-37(32)49-3)43-15-13-42(14-16-43)21-26(2)46/h4-12,17-20,23-24,26,46H,13-16,21-22H2,1-3H3
InChIKeyYSRPGHVUDVEPJJ-UHFFFAOYSA-N
MW695.82 g/mol
LogP5.21
Rot. Bonds10

About 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol

1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 90031142) has the molecular formula C37H38FN7O4S and a molecular weight of 695.82 g/mol. Its IUPAC name is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID90031142
Molecular FormulaC37H38FN7O4S
Molecular Weight695.82 g/mol
Exact Mass695.27
IUPAC Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCOc1nc(N2CCN(CC(C)O)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H38FN7O4S/c1-25-7-9-31(10-8-25)50(47,48)45-24-34(29-20-40-44(23-29)22-27-5-4-6-30(38)17-27)33-18-28(19-39-36(33)45)32-11-12-35(41-37(32)49-3)43-15-13-42(14-16-43)21-26(2)46/h4-12,17-20,23-24,26,46H,13-16,21-22H2,1-3H3
InChIKeyYSRPGHVUDVEPJJ-UHFFFAOYSA-N
XLogP5.21
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 90031142) is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol is COc1nc(N2CCN(CC(C)O)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is YSRPGHVUDVEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O4S/c1-25-7-9-31(10-8-25)50(47,48)45-24-34(29-20-40-44(23-29)22-27-5-4-6-30(38)17-27)33-18-28(19-39-36(33)45)32-11-12-35(41-37(32)49-3)43-15-13-42(14-16-43)21-26(2)46/h4-12,17-20,23-24,26,46H,13-16,21-22H2,1-3H3.
What are the key properties of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 695.82 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90031142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).