N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide

C21H24FN5O3S — CID 55988617

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-15-4-5-16(11-18(15)22)12-24-20(28)14-26-7-9-27(10-8-26)31(29,30)19-13-25-21-17(19)3-2-6-23-21/h2-6,11,13H,7-10,12,14H2,1H3,(H,23,25)(H,24,28)
InChIKeyQQXBBDAXKOSAQQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.63
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide

N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 55988617) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID55988617
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-15-4-5-16(11-18(15)22)12-24-20(28)14-26-7-9-27(10-8-26)31(29,30)19-13-25-21-17(19)3-2-6-23-21/h2-6,11,13H,7-10,12,14H2,1H3,(H,23,25)(H,24,28)
InChIKeyQQXBBDAXKOSAQQ-UHFFFAOYSA-N
XLogP1.63
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 41444161
N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55989533
3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068784
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
CID 55989405
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 30645182
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55975386
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide (CID 55988617) is N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide is Cc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is QQXBBDAXKOSAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-15-4-5-16(11-18(15)22)12-24-20(28)14-26-7-9-27(10-8-26)31(29,30)19-13-25-21-17(19)3-2-6-23-21/h2-6,11,13H,7-10,12,14H2,1H3,(H,23,25)(H,24,28).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 445.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55988617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).