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

C38H38FN5O3S — CID 90030588

IUPAC(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C[C@H](C)O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C38H38FN5O3S/c1-26-6-12-35(13-7-26)48(46,47)44-25-37(33-21-41-43(24-33)23-28-4-3-5-34(39)18-28)36-19-32(20-40-38(36)44)30-10-8-29(9-11-30)31-14-16-42(17-15-31)22-27(2)45/h3-13,18-21,24-25,27,31,45H,14-17,22-23H2,1-2H3/t27-/m0/s1
InChIKeyKJKXCRFXYLBDCZ-MHZLTWQESA-N
MW663.82 g/mol
LogP6.86
Rot. Bonds9

About (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-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]phenyl]piperidin-1-yl]propan-2-ol (PubChem CID 90030588) has the molecular formula C38H38FN5O3S and a molecular weight of 663.82 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]phenyl]piperidin-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]phenyl]piperidin-1-yl]propan-2-ol
PubChem CID90030588
Molecular FormulaC38H38FN5O3S
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name(2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C[C@H](C)O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C38H38FN5O3S/c1-26-6-12-35(13-7-26)48(46,47)44-25-37(33-21-41-43(24-33)23-28-4-3-5-34(39)18-28)36-19-32(20-40-38(36)44)30-10-8-29(9-11-30)31-14-16-42(17-15-31)22-27(2)45/h3-13,18-21,24-25,27,31,45H,14-17,22-23H2,1-2H3/t27-/m0/s1
InChIKeyKJKXCRFXYLBDCZ-MHZLTWQESA-N
XLogP6.86
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-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]phenyl]piperidin-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]phenyl]piperidin-1-yl]propan-2-ol (CID 90030588) is (2S)-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-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]phenyl]piperidin-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]phenyl]piperidin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C[C@H](C)O)CC5)cc4)cnc32)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]phenyl]piperidin-1-yl]propan-2-ol?
The InChIKey is KJKXCRFXYLBDCZ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H38FN5O3S/c1-26-6-12-35(13-7-26)48(46,47)44-25-37(33-21-41-43(24-33)23-28-4-3-5-34(39)18-28)36-19-32(20-40-38(36)44)30-10-8-29(9-11-30)31-14-16-42(17-15-31)22-27(2)45/h3-13,18-21,24-25,27,31,45H,14-17,22-23H2,1-2H3/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]phenyl]piperidin-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]phenyl]piperidin-1-yl]propan-2-ol has a molecular weight of 663.82 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]phenyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 90030588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).