N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide

C26H32F2N6O — CID 168994231

IUPACN,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(/C(=N/N)NN)cc1)CC(F)(F)C2
InChIInChI=1S/C26H32F2N6O/c1-16-11-22(35-2)20(19-7-9-31-23(16)19)13-34-10-8-25(14-26(27,28)15-25)12-21(34)17-3-5-18(6-4-17)24(32-29)33-30/h3-7,9,11,21,31H,8,10,12-15,29-30H2,1-2H3,(H,32,33)
InChIKeyWQWCJDBOSWJVMG-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.32
Rot. Bonds5

About N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide

N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide (PubChem CID 168994231) has the molecular formula C26H32F2N6O and a molecular weight of 482.58 g/mol. Its IUPAC name is N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
PubChem CID168994231
Molecular FormulaC26H32F2N6O
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC NameN,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(/C(=N/N)NN)cc1)CC(F)(F)C2
InChIInChI=1S/C26H32F2N6O/c1-16-11-22(35-2)20(19-7-9-31-23(16)19)13-34-10-8-25(14-26(27,28)15-25)12-21(34)17-3-5-18(6-4-17)24(32-29)33-30/h3-7,9,11,21,31H,8,10,12-15,29-30H2,1-2H3,(H,32,33)
InChIKeyWQWCJDBOSWJVMG-UHFFFAOYSA-N
XLogP4.32
TPSA104.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(6R)-6-[4-(difluoromethyl)phenyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 168994197
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
CID 168994201
3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170273368
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 178046982
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
CID 176940008
4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide
CID 168994210
[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate
CID 177101456

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide (CID 168994231) is N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(/C(=N/N)NN)cc1)CC(F)(F)C2.
What is the InChIKey of N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide?
The InChIKey is WQWCJDBOSWJVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O/c1-16-11-22(35-2)20(19-7-9-31-23(16)19)13-34-10-8-25(14-26(27,28)15-25)12-21(34)17-3-5-18(6-4-17)24(32-29)33-30/h3-7,9,11,21,31H,8,10,12-15,29-30H2,1-2H3,(H,32,33).
What are the key properties of N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide?
N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide has a molecular weight of 482.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide is sourced from PubChem (CID 168994231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).