(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

C18H24Cl2F2N4 — CID 175996161

IUPAC(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
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl
InChIInChI=1S/C18H22F2N4.2ClH/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;2*1H/t11-,12+,13?;;
InChIKeyQRTJIUQZCUHQMA-NUSLWUIESA-N
MW405.32 g/mol
LogP3.93
Rot. Bonds3

About (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

(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 (PubChem CID 175996161) has the molecular formula C18H24Cl2F2N4 and a molecular weight of 405.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175996161
Molecular FormulaC18H24Cl2F2N4
Molecular Weight405.32 g/mol
Exact Mass404.13
IUPAC Name(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
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl
InChIInChI=1S/C18H22F2N4.2ClH/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;2*1H/t11-,12+,13?;;
InChIKeyQRTJIUQZCUHQMA-NUSLWUIESA-N
XLogP3.93
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is QRTJIUQZCUHQMA-NUSLWUIESA-N. The full InChI is InChI=1S/C18H22F2N4.2ClH/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;2*1H/t11-,12+,13?;;.
What are the key properties of (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?
(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 has a molecular weight of 405.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175996161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).