4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid

C18H22FN5O4S — CID 140934771

IUPAC4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid
SMILESCc1ccc(N(C(N)=O)c2ccc(CN3CCN(S(=O)(=O)O)CC3)c(F)c2)cn1
InChIInChI=1S/C18H22FN5O4S/c1-13-2-4-16(11-21-13)24(18(20)25)15-5-3-14(17(19)10-15)12-22-6-8-23(9-7-22)29(26,27)28/h2-5,10-11H,6-9,12H2,1H3,(H2,20,25)(H,26,27,28)
InChIKeyDJHMCOXVMMFGGL-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.67
Rot. Bonds5

About 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid

4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid (PubChem CID 140934771) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid
PubChem CID140934771
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid
SMILESCc1ccc(N(C(N)=O)c2ccc(CN3CCN(S(=O)(=O)O)CC3)c(F)c2)cn1
InChIInChI=1S/C18H22FN5O4S/c1-13-2-4-16(11-21-13)24(18(20)25)15-5-3-14(17(19)10-15)12-22-6-8-23(9-7-22)29(26,27)28/h2-5,10-11H,6-9,12H2,1H3,(H2,20,25)(H,26,27,28)
InChIKeyDJHMCOXVMMFGGL-UHFFFAOYSA-N
XLogP1.67
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid?
The IUPAC name of 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid (CID 140934771) is 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid.
What is the SMILES notation for 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid?
The canonical SMILES for 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid is Cc1ccc(N(C(N)=O)c2ccc(CN3CCN(S(=O)(=O)O)CC3)c(F)c2)cn1.
What is the InChIKey of 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid?
The InChIKey is DJHMCOXVMMFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-13-2-4-16(11-21-13)24(18(20)25)15-5-3-14(17(19)10-15)12-22-6-8-23(9-7-22)29(26,27)28/h2-5,10-11H,6-9,12H2,1H3,(H2,20,25)(H,26,27,28).
What are the key properties of 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid?
4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid has a molecular weight of 423.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid is sourced from PubChem (CID 140934771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).