4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid

C18H20FN5O4 — CID 69482531

IUPAC4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOc1c(F)cccc1NC(=O)Nc1cccnc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H20FN5O4/c1-28-15-12(19)4-2-5-13(15)21-17(25)22-14-6-3-7-20-16(14)23-8-10-24(11-9-23)18(26)27/h2-7H,8-11H2,1H3,(H,26,27)(H2,21,22,25)
InChIKeyLKHOGXWIYGAFAU-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.67
Rot. Bonds4

About 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid

4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 69482531) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID69482531
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOc1c(F)cccc1NC(=O)Nc1cccnc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H20FN5O4/c1-28-15-12(19)4-2-5-13(15)21-17(25)22-14-6-3-7-20-16(14)23-8-10-24(11-9-23)18(26)27/h2-7H,8-11H2,1H3,(H,26,27)(H2,21,22,25)
InChIKeyLKHOGXWIYGAFAU-UHFFFAOYSA-N
XLogP2.67
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid (CID 69482531) is 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid is COc1c(F)cccc1NC(=O)Nc1cccnc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is LKHOGXWIYGAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-28-15-12(19)4-2-5-13(15)21-17(25)22-14-6-3-7-20-16(14)23-8-10-24(11-9-23)18(26)27/h2-7H,8-11H2,1H3,(H,26,27)(H2,21,22,25).
What are the key properties of 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).