3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

C20H31FN8 — CID 143719361

IUPAC3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN1CC2CNC(C3CCN(c4ccc(C5(N)N=C(N)NN5)cc4F)CC3)C2C1
InChIInChI=1S/C20H31FN8/c1-28-10-13-9-24-18(15(13)11-28)12-4-6-29(7-5-12)17-3-2-14(8-16(17)21)20(23)25-19(22)26-27-20/h2-3,8,12-13,15,18,24,27H,4-7,9-11,23H2,1H3,(H3,22,25,26)
InChIKeyKIYIGAZRRAPARN-UHFFFAOYSA-N
MW402.52 g/mol
LogP-0.32
Rot. Bonds3

About 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 143719361) has the molecular formula C20H31FN8 and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID143719361
Molecular FormulaC20H31FN8
Molecular Weight402.52 g/mol
Exact Mass402.27
IUPAC Name3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN1CC2CNC(C3CCN(c4ccc(C5(N)N=C(N)NN5)cc4F)CC3)C2C1
InChIInChI=1S/C20H31FN8/c1-28-10-13-9-24-18(15(13)11-28)12-4-6-29(7-5-12)17-3-2-14(8-16(17)21)20(23)25-19(22)26-27-20/h2-3,8,12-13,15,18,24,27H,4-7,9-11,23H2,1H3,(H3,22,25,26)
InChIKeyKIYIGAZRRAPARN-UHFFFAOYSA-N
XLogP-0.32
TPSA106.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 143719361) is 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is CN1CC2CNC(C3CCN(c4ccc(C5(N)N=C(N)NN5)cc4F)CC3)C2C1.
What is the InChIKey of 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is KIYIGAZRRAPARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN8/c1-28-10-13-9-24-18(15(13)11-28)12-4-6-29(7-5-12)17-3-2-14(8-16(17)21)20(23)25-19(22)26-27-20/h2-3,8,12-13,15,18,24,27H,4-7,9-11,23H2,1H3,(H3,22,25,26).
What are the key properties of 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 402.52 g/mol, XLogP of -0.32, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-(5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl)piperidin-1-yl]phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 143719361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).