[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid

C18H22FN5O3S — CID 174539782

IUPAC[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=C(Nc1cccnc1)Nc1cccc(CN2CCN(CS(=O)O)CC2)c1F
InChIInChI=1S/C18H22FN5O3S/c19-17-14(12-23-7-9-24(10-8-23)13-28(26)27)3-1-5-16(17)22-18(25)21-15-4-2-6-20-11-15/h1-6,11H,7-10,12-13H2,(H,26,27)(H2,21,22,25)
InChIKeyWOUQYENCFOYTOC-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.16
Rot. Bonds6

About [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid

[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174539782) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174539782
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=C(Nc1cccnc1)Nc1cccc(CN2CCN(CS(=O)O)CC2)c1F
InChIInChI=1S/C18H22FN5O3S/c19-17-14(12-23-7-9-24(10-8-23)13-28(26)27)3-1-5-16(17)22-18(25)21-15-4-2-6-20-11-15/h1-6,11H,7-10,12-13H2,(H,26,27)(H2,21,22,25)
InChIKeyWOUQYENCFOYTOC-UHFFFAOYSA-N
XLogP2.16
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
CID 143489321
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508

Frequently Asked Questions

What is the IUPAC name of [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid (CID 174539782) is [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid is O=C(Nc1cccnc1)Nc1cccc(CN2CCN(CS(=O)O)CC2)c1F.
What is the InChIKey of [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is WOUQYENCFOYTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c19-17-14(12-23-7-9-24(10-8-23)13-28(26)27)3-1-5-16(17)22-18(25)21-15-4-2-6-20-11-15/h1-6,11H,7-10,12-13H2,(H,26,27)(H2,21,22,25).
What are the key properties of [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 407.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174539782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).