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

C21H24FN5O3S — CID 55989533

IUPACN-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-14-5-6-16(12-18(14)22)25-21(28)15(2)26-8-10-27(11-9-26)31(29,30)19-13-24-20-17(19)4-3-7-23-20/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyYAOPFGVHZBBYFF-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.34
Rot. Bonds5

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

N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (PubChem CID 55989533) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
PubChem CID55989533
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-14-5-6-16(12-18(14)22)25-21(28)15(2)26-8-10-27(11-9-26)31(29,30)19-13-24-20-17(19)4-3-7-23-20/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyYAOPFGVHZBBYFF-UHFFFAOYSA-N
XLogP2.34
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
CID 55988617
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17455398
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988494
N-(3-fluoro-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 53173972
(2S)-N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512740
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
(2R)-2-(4-ethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30623055
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 46631323
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493478
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide (CID 55989533) is N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is Cc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
The InChIKey is YAOPFGVHZBBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-14-5-6-16(12-18(14)22)25-21(28)15(2)26-8-10-27(11-9-26)31(29,30)19-13-24-20-17(19)4-3-7-23-20/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide?
N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide has a molecular weight of 445.52 g/mol, XLogP of 2.34, 5 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)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55989533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).