6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid

C22H23F3N8O3 — CID 129182133

IUPAC6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
SMILESN/C=C(\NN)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1
InChIInChI=1S/C22H23F3N8O3/c23-9-4-12-13(8-28-17(12)14(24)5-9)19-31-18(22(35)36)16(25)20(32-19)29-10-2-1-3-11(6-10)30-21(34)15(7-26)33-27/h4-5,7-8,10-11,28,33H,1-3,6,26-27H2,(H,30,34)(H,35,36)(H,29,31,32)/b15-7-
InChIKeyXIQRJHDEXXOWQO-CHHVJCJISA-N
MW504.47 g/mol
LogP1.84
Rot. Bonds7

About 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid

6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid (PubChem CID 129182133) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
PubChem CID129182133
Molecular FormulaC22H23F3N8O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
SMILESN/C=C(\NN)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1
InChIInChI=1S/C22H23F3N8O3/c23-9-4-12-13(8-28-17(12)14(24)5-9)19-31-18(22(35)36)16(25)20(32-19)29-10-2-1-3-11(6-10)30-21(34)15(7-26)33-27/h4-5,7-8,10-11,28,33H,1-3,6,26-27H2,(H,30,34)(H,35,36)(H,29,31,32)/b15-7-
InChIKeyXIQRJHDEXXOWQO-CHHVJCJISA-N
XLogP1.84
TPSA184.07 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid (CID 129182133) is 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid is N/C=C(\NN)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1.
What is the InChIKey of 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
The InChIKey is XIQRJHDEXXOWQO-CHHVJCJISA-N. The full InChI is InChI=1S/C22H23F3N8O3/c23-9-4-12-13(8-28-17(12)14(24)5-9)19-31-18(22(35)36)16(25)20(32-19)29-10-2-1-3-11(6-10)30-21(34)15(7-26)33-27/h4-5,7-8,10-11,28,33H,1-3,6,26-27H2,(H,30,34)(H,35,36)(H,29,31,32)/b15-7-.
What are the key properties of 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid?
6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid has a molecular weight of 504.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid is sourced from PubChem (CID 129182133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).