(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

C19H26Cl3F2N3 — CID 159483667

IUPAC(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
SMILESCc1nn(C)cc1-c1ccc(CC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl
InChIInChI=1S/C19H23F2N3.3ClH/c1-11-17(10-24(2)23-11)16-4-3-13(18(20)19(16)21)5-12-6-14-8-22-9-15(14)7-12;;;/h3-4,10,12,14-15,22H,5-9H2,1-2H3;3*1H/t12?,14-,15+;;;
InChIKeyXRQRPVTYRZJWRL-WMUIDPOGSA-N
MW440.79 g/mol
LogP4.73
Rot. Bonds3

About (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

(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 (PubChem CID 159483667) has the molecular formula C19H26Cl3F2N3 and a molecular weight of 440.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159483667
Molecular FormulaC19H26Cl3F2N3
Molecular Weight440.79 g/mol
Exact Mass439.12
IUPAC Name(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
SMILESCc1nn(C)cc1-c1ccc(CC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl
InChIInChI=1S/C19H23F2N3.3ClH/c1-11-17(10-24(2)23-11)16-4-3-13(18(20)19(16)21)5-12-6-14-8-22-9-15(14)7-12;;;/h3-4,10,12,14-15,22H,5-9H2,1-2H3;3*1H/t12?,14-,15+;;;
InChIKeyXRQRPVTYRZJWRL-WMUIDPOGSA-N
XLogP4.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.79
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine
CID 154696583
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
(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 165095702
(1,3-dimethylpyrazol-4-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 102801977
(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
(3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 165102295
2-(1,3-dimethylpyrazol-4-yl)-5-fluoro-N-methylaniline
CID 175313734
2-(1,3-dimethylpyrazol-4-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
CID 83093937
[2-(1,3-dimethylpyrazol-4-yl)phenyl]methanamine
CID 66008481
3-(1,3-dimethylpyrazol-4-yl)-4-fluoroaniline
CID 104781282

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)cc1-c1ccc(CC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is XRQRPVTYRZJWRL-WMUIDPOGSA-N. The full InChI is InChI=1S/C19H23F2N3.3ClH/c1-11-17(10-24(2)23-11)16-4-3-13(18(20)19(16)21)5-12-6-14-8-22-9-15(14)7-12;;;/h3-4,10,12,14-15,22H,5-9H2,1-2H3;3*1H/t12?,14-,15+;;;.
What are the key properties of (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?
(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 has a molecular weight of 440.79 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159483667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).