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

C38H39FN6O4S — CID 90030454

IUPAC(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-35(31-21-41-44(24-31)23-28-5-4-6-32(39)17-28)34-18-30(20-40-38(34)45)29-9-12-36(37(19-29)49-3)43-15-13-42(14-16-43)22-27(2)46/h4-12,17-21,24-25,27,46H,13-16,22-23H2,1-3H3/t27-/m0/s1
InChIKeyMIIPWJHNORLONZ-MHZLTWQESA-N
MW694.83 g/mol
LogP5.81
Rot. Bonds10

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

(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol (PubChem CID 90030454) has the molecular formula C38H39FN6O4S and a molecular weight of 694.83 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol
PubChem CID90030454
Molecular FormulaC38H39FN6O4S
Molecular Weight694.83 g/mol
Exact Mass694.27
IUPAC Name(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-35(31-21-41-44(24-31)23-28-5-4-6-32(39)17-28)34-18-30(20-40-38(34)45)29-9-12-36(37(19-29)49-3)43-15-13-42(14-16-43)22-27(2)46/h4-12,17-21,24-25,27,46H,13-16,22-23H2,1-3H3/t27-/m0/s1
InChIKeyMIIPWJHNORLONZ-MHZLTWQESA-N
XLogP5.81
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol (CID 90030454) is (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol is COc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C[C@H](C)O)CC1.
What is the InChIKey of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MIIPWJHNORLONZ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-35(31-21-41-44(24-31)23-28-5-4-6-32(39)17-28)34-18-30(20-40-38(34)45)29-9-12-36(37(19-29)49-3)43-15-13-42(14-16-43)22-27(2)46/h4-12,17-21,24-25,27,46H,13-16,22-23H2,1-3H3/t27-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 694.83 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90030454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).