2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C32H50FN7S — CID 176675141

IUPAC2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC/C=C(\N=C(/N(C)CC)N1CC2(CCCc3sc(N)c(C#N)c32)C1)N1CCCC(C)(C)C1.FC1CC2CCCN2C1
InChIInChI=1S/C25H38N6S.C7H12FN/c1-6-20(30-13-9-11-24(3,4)15-30)28-23(29(5)7-2)31-16-25(17-31)12-8-10-19-21(25)18(14-26)22(27)32-19;8-6-4-7-2-1-3-9(7)5-6/h6H,7-13,15-17,27H2,1-5H3;6-7H,1-5H2/b20-6+,28-23+;
InChIKeyMFZNQICHXZKKSI-ODICQQRRSA-N
MW583.87 g/mol
LogP5.58
Rot. Bonds3

About 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176675141) has the molecular formula C32H50FN7S and a molecular weight of 583.87 g/mol. Its IUPAC name is 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID176675141
Molecular FormulaC32H50FN7S
Molecular Weight583.87 g/mol
Exact Mass583.38
IUPAC Name2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC/C=C(\N=C(/N(C)CC)N1CC2(CCCc3sc(N)c(C#N)c32)C1)N1CCCC(C)(C)C1.FC1CC2CCCN2C1
InChIInChI=1S/C25H38N6S.C7H12FN/c1-6-20(30-13-9-11-24(3,4)15-30)28-23(29(5)7-2)31-16-25(17-31)12-8-10-19-21(25)18(14-26)22(27)32-19;8-6-4-7-2-1-3-9(7)5-6/h6H,7-13,15-17,27H2,1-5H3;6-7H,1-5H2/b20-6+,28-23+;
InChIKeyMFZNQICHXZKKSI-ODICQQRRSA-N
XLogP5.58
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033370
(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033351
2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine
CID 176675106
2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376102
2-amino-1'-[4-(3,3-dimethylpiperidin-1-yl)-6-ethylpyrimidin-2-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;2-methylidenepyrrolidine
CID 176675104
2-amino-1'-[9-cyclobutyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927388
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033354
2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376033
2-amino-1'-[4-[(3S,4S)-3,4-dihydroxy-3-methylpiperidin-1-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637092
4-[3-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833417
2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376234
5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176920898

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176675141) is 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C/C=C(\N=C(/N(C)CC)N1CC2(CCCc3sc(N)c(C#N)c32)C1)N1CCCC(C)(C)C1.FC1CC2CCCN2C1.
What is the InChIKey of 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is MFZNQICHXZKKSI-ODICQQRRSA-N. The full InChI is InChI=1S/C25H38N6S.C7H12FN/c1-6-20(30-13-9-11-24(3,4)15-30)28-23(29(5)7-2)31-16-25(17-31)12-8-10-19-21(25)18(14-26)22(27)32-19;8-6-4-7-2-1-3-9(7)5-6/h6H,7-13,15-17,27H2,1-5H3;6-7H,1-5H2/b20-6+,28-23+;.
What are the key properties of 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 583.87 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176675141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).