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

C38H40FN7O3S — CID 90031364

IUPAC(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H40FN7O3S/c1-25-8-11-33(12-9-25)50(48,49)46-24-35(37-27(3)42-45(28(37)4)23-29-6-5-7-32(39)18-29)34-19-31(21-41-38(34)46)30-10-13-36(40-20-30)44-16-14-43(15-17-44)22-26(2)47/h5-13,18-21,24,26,47H,14-17,22-23H2,1-4H3/t26-/m0/s1
InChIKeyYGQFIZCIDPZWFY-SANMLTNESA-N
MW693.85 g/mol
LogP5.81
Rot. Bonds9

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

(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 90031364) has the molecular formula C38H40FN7O3S and a molecular weight of 693.85 g/mol. Its IUPAC name is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID90031364
Molecular FormulaC38H40FN7O3S
Molecular Weight693.85 g/mol
Exact Mass693.29
IUPAC Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H40FN7O3S/c1-25-8-11-33(12-9-25)50(48,49)46-24-35(37-27(3)42-45(28(37)4)23-29-6-5-7-32(39)18-29)34-19-31(21-41-38(34)46)30-10-13-36(40-20-30)44-16-14-43(15-17-44)22-26(2)47/h5-13,18-21,24,26,47H,14-17,22-23H2,1-4H3/t26-/m0/s1
InChIKeyYGQFIZCIDPZWFY-SANMLTNESA-N
XLogP5.81
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 90031364) is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCN(C[C@H](C)O)CC5)nc4)cnc32)cc1.
What is the InChIKey of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is YGQFIZCIDPZWFY-SANMLTNESA-N. The full InChI is InChI=1S/C38H40FN7O3S/c1-25-8-11-33(12-9-25)50(48,49)46-24-35(37-27(3)42-45(28(37)4)23-29-6-5-7-32(39)18-29)34-19-31(21-41-38(34)46)30-10-13-36(40-20-30)44-16-14-43(15-17-44)22-26(2)47/h5-13,18-21,24,26,47H,14-17,22-23H2,1-4H3/t26-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 693.85 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).