4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C20H21FN6O3 — CID 66721483

IUPAC4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CCN1C(=O)O
InChIInChI=1S/C20H21FN6O3/c1-13-11-26(4-5-27(13)20(29)30)12-14-6-15(21)8-18(7-14)25-19(28)24-17-3-2-16(9-22)23-10-17/h2-3,6-8,10,13H,4-5,11-12H2,1H3,(H,29,30)(H2,24,25,28)
InChIKeyYDNJZMJJKKHFDF-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.92
Rot. Bonds4

About 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid

4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 66721483) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID66721483
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CCN1C(=O)O
InChIInChI=1S/C20H21FN6O3/c1-13-11-26(4-5-27(13)20(29)30)12-14-6-15(21)8-18(7-14)25-19(28)24-17-3-2-16(9-22)23-10-17/h2-3,6-8,10,13H,4-5,11-12H2,1H3,(H,29,30)(H2,24,25,28)
InChIKeyYDNJZMJJKKHFDF-UHFFFAOYSA-N
XLogP2.92
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 66721483) is 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(Cc2cc(F)cc(NC(=O)Nc3ccc(C#N)nc3)c2)CCN1C(=O)O.
What is the InChIKey of 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is YDNJZMJJKKHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-13-11-26(4-5-27(13)20(29)30)12-14-6-15(21)8-18(7-14)25-19(28)24-17-3-2-16(9-22)23-10-17/h2-3,6-8,10,13H,4-5,11-12H2,1H3,(H,29,30)(H2,24,25,28).
What are the key properties of 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 412.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66721483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).