2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide

C35H32F2N8O3S — CID 90031497

IUPAC2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(N)=O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H32F2N8O3S/c1-23-2-5-30(6-3-23)49(47,48)45-21-32(27-18-41-44(20-27)19-24-12-28(36)15-29(37)13-24)31-14-26(17-40-35(31)45)25-4-7-34(39-16-25)43-10-8-42(9-11-43)22-33(38)46/h2-7,12-18,20-21H,8-11,19,22H2,1H3,(H2,38,46)
InChIKeyMFIIAHLAESWORZ-UHFFFAOYSA-N
MW682.76 g/mol
LogP4.44
Rot. Bonds9

About 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide

2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 90031497) has the molecular formula C35H32F2N8O3S and a molecular weight of 682.76 g/mol. Its IUPAC name is 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID90031497
Molecular FormulaC35H32F2N8O3S
Molecular Weight682.76 g/mol
Exact Mass682.23
IUPAC Name2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(N)=O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H32F2N8O3S/c1-23-2-5-30(6-3-23)49(47,48)45-21-32(27-18-41-44(20-27)19-24-12-28(36)15-29(37)13-24)31-14-26(17-40-35(31)45)25-4-7-34(39-16-25)43-10-8-42(9-11-43)22-33(38)46/h2-7,12-18,20-21H,8-11,19,22H2,1H3,(H2,38,46)
InChIKeyMFIIAHLAESWORZ-UHFFFAOYSA-N
XLogP4.44
TPSA132.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.76
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide (CID 90031497) is 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(N)=O)CC5)nc4)cnc32)cc1.
What is the InChIKey of 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is MFIIAHLAESWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O3S/c1-23-2-5-30(6-3-23)49(47,48)45-21-32(27-18-41-44(20-27)19-24-12-28(36)15-29(37)13-24)31-14-26(17-40-35(31)45)25-4-7-34(39-16-25)43-10-8-42(9-11-43)22-33(38)46/h2-7,12-18,20-21H,8-11,19,22H2,1H3,(H2,38,46).
What are the key properties of 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide?
2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 682.76 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 90031497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).