4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid

C20H24FN5O3 — CID 68542803

IUPAC4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cccnc1)Nc1cc(F)cc(CCCN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C20H24FN5O3/c21-16-11-15(3-2-6-25-7-9-26(10-8-25)20(28)29)12-18(13-16)24-19(27)23-17-4-1-5-22-14-17/h1,4-5,11-14H,2-3,6-10H2,(H,28,29)(H2,23,24,27)
InChIKeyLJUXASAPQZCVGC-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.09
Rot. Bonds6

About 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid

4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid (PubChem CID 68542803) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
PubChem CID68542803
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cccnc1)Nc1cc(F)cc(CCCN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C20H24FN5O3/c21-16-11-15(3-2-6-25-7-9-26(10-8-25)20(28)29)12-18(13-16)24-19(27)23-17-4-1-5-22-14-17/h1,4-5,11-14H,2-3,6-10H2,(H,28,29)(H2,23,24,27)
InChIKeyLJUXASAPQZCVGC-UHFFFAOYSA-N
XLogP3.09
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
4-[[3-fluoro-5-[(4-fluorophenyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68547760
1-[3-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 11551861
1-[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110608671
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
1-[3-[[ethylsulfonyl(methyl)amino]methyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 91571266
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
1-phenyl-3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 110314409
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904
4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
CID 68971267

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid (CID 68542803) is 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid is O=C(Nc1cccnc1)Nc1cc(F)cc(CCCN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid?
The InChIKey is LJUXASAPQZCVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c21-16-11-15(3-2-6-25-7-9-26(10-8-25)20(28)29)12-18(13-16)24-19(27)23-17-4-1-5-22-14-17/h1,4-5,11-14H,2-3,6-10H2,(H,28,29)(H2,23,24,27).
What are the key properties of 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid?
4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68542803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).