(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride

C18H25Cl3F2N4 — CID 165046157

IUPAC(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl
InChIInChI=1S/C18H22F2N4.3ClH/c1-10-15(9-24(2)23-10)14-3-4-16(18(20)17(14)19)22-13-5-11-7-21-8-12(11)6-13;;;/h3-4,9,11-13,21-22H,5-8H2,1-2H3;3*1H/t11-,12+,13?;;;
InChIKeyMPZSHYQRNDAUBW-OEAXNWLISA-N
MW441.78 g/mol
LogP4.35
Rot. Bonds3

About (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride

(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride (PubChem CID 165046157) has the molecular formula C18H25Cl3F2N4 and a molecular weight of 441.78 g/mol. Its IUPAC name is (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride
PubChem CID165046157
Molecular FormulaC18H25Cl3F2N4
Molecular Weight441.78 g/mol
Exact Mass440.11
IUPAC Name(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl
InChIInChI=1S/C18H22F2N4.3ClH/c1-10-15(9-24(2)23-10)14-3-4-16(18(20)17(14)19)22-13-5-11-7-21-8-12(11)6-13;;;/h3-4,9,11-13,21-22H,5-8H2,1-2H3;3*1H/t11-,12+,13?;;;
InChIKeyMPZSHYQRNDAUBW-OEAXNWLISA-N
XLogP4.35
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride 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

(3aR,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;dihydrochloride
CID 175996161
(3aS,6aR)-5-[[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;trihydrochloride
CID 159483667
N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine
CID 154696583
(3aR,5R,6aS)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-3a-methyl-2-(2-methylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
CID 142563521
N-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine
CID 162451729
N-[3-(2-fluorophenyl)cyclobutyl]-1,3-dimethylpyrazol-4-amine
CID 104956005
2-(1,3-dimethylpyrazol-4-yl)-5-fluoro-N-methylaniline
CID 175313734
1,3-dimethyl-N-(3-propan-2-ylcyclobutyl)pyrazol-4-amine
CID 103562440
N-(2,6-dimethyloxan-4-yl)-1,3-dimethylpyrazol-4-amine
CID 104955922
2-(1,3-dimethylpyrazol-4-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
CID 83093937
N-(3-cyclopropylcyclohexyl)-1,3-dimethylpyrazol-4-amine
CID 104955790
1,3-dimethyl-N-(oxetan-3-yl)pyrazol-4-amine
CID 102804176

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride?
The IUPAC name of (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride (CID 165046157) is (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride.
What is the SMILES notation for (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride?
The canonical SMILES for (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride is Cc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl.
What is the InChIKey of (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride?
The InChIKey is MPZSHYQRNDAUBW-OEAXNWLISA-N. The full InChI is InChI=1S/C18H22F2N4.3ClH/c1-10-15(9-24(2)23-10)14-3-4-16(18(20)17(14)19)22-13-5-11-7-21-8-12(11)6-13;;;/h3-4,9,11-13,21-22H,5-8H2,1-2H3;3*1H/t11-,12+,13?;;;.
What are the key properties of (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride?
(3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride has a molecular weight of 441.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluorophenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;trihydrochloride is sourced from PubChem (CID 165046157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).