4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C26H33F2N5O2 — CID 87440682

IUPAC4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H33F2N5O2/c1-25(2,33-7-5-32(6-8-33)21-4-3-19(27)11-20(21)28)23(30-15-29)31-22-17-9-16-10-18(22)14-26(12-16,13-17)24(34)35/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,30,31)(H,34,35)
InChIKeyAPHNIVKRYMQXOZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.61
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440682) has the molecular formula C26H33F2N5O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440682
Molecular FormulaC26H33F2N5O2
Molecular Weight485.58 g/mol
Exact Mass485.26
IUPAC Name4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H33F2N5O2/c1-25(2,33-7-5-32(6-8-33)21-4-3-19(27)11-20(21)28)23(30-15-29)31-22-17-9-16-10-18(22)14-26(12-16,13-17)24(34)35/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,30,31)(H,34,35)
InChIKeyAPHNIVKRYMQXOZ-UHFFFAOYSA-N
XLogP3.61
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87440682) is 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is APHNIVKRYMQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c1-25(2,33-7-5-32(6-8-33)21-4-3-19(27)11-20(21)28)23(30-15-29)31-22-17-9-16-10-18(22)14-26(12-16,13-17)24(34)35/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,30,31)(H,34,35).
What are the key properties of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).