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

C38H39FN6O4S — CID 90031034

IUPAC1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(N2CCN(CC(C)O)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-36(30-21-41-44(24-30)23-28-5-4-6-31(39)17-28)35-18-29(20-40-38(35)45)34-12-9-32(19-37(34)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
InChIKeyKBOCJMBDUWOGCB-UHFFFAOYSA-N
MW694.83 g/mol
LogP5.81
Rot. Bonds10

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

1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol (PubChem CID 90031034) has the molecular formula C38H39FN6O4S and a molecular weight of 694.83 g/mol. Its IUPAC name is 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
PubChem CID90031034
Molecular FormulaC38H39FN6O4S
Molecular Weight694.83 g/mol
Exact Mass694.27
IUPAC Name1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(N2CCN(CC(C)O)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-36(30-21-41-44(24-30)23-28-5-4-6-31(39)17-28)35-18-29(20-40-38(35)45)34-12-9-32(19-37(34)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
InChIKeyKBOCJMBDUWOGCB-UHFFFAOYSA-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 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol (CID 90031034) is 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol is COc1cc(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-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is KBOCJMBDUWOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O4S/c1-26-7-10-33(11-8-26)50(47,48)45-25-36(30-21-41-44(24-30)23-28-5-4-6-31(39)17-28)35-18-29(20-40-38(35)45)34-12-9-32(19-37(34)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.
What are the key properties of 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-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 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).