molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine

C20H28F3N5 — CID 160716728

About molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine

molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine (PubChem CID 160716728) has the molecular formula C20H28F3N5 and a molecular weight of 395.47 g/mol. Its IUPAC name is molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine
• PubChem CID: 160716728
• Molecular Formula: C20H28F3N5
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.23
• IUPAC Name: molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine
• SMILES: CCC[C@@H]1CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C[C@@H]1N.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H22F3N5.3H2/c1-2-4-11-9-12(10-15(11)24)16-7-6-14(20(21,22)23)18(26-16)17-13-5-3-8-25-19(13)28-27-17;;;/h3,5-8,11-12,15H,2,4,9-10,24H2,1H3,(H,25,27,28);3*1H/t11-,12?,15+;;;/m1.../s1
• InChIKey: RSOIRRDOMPYKTR-WSOACEDQSA-N
• XLogP: 5.40
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine?

The IUPAC name of molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine (CID 160716728) is molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine.

What is the SMILES notation for molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine?

The canonical SMILES for molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine is CCC[C@@H]1CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C[C@@H]1N.[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine?

The InChIKey is RSOIRRDOMPYKTR-WSOACEDQSA-N. The full InChI is InChI=1S/C20H22F3N5.3H2/c1-2-4-11-9-12(10-15(11)24)16-7-6-14(20(21,22)23)18(26-16)17-13-5-3-8-25-19(13)28-27-17;;;/h3,5-8,11-12,15H,2,4,9-10,24H2,1H3,(H,25,27,28);3*1H/t11-,12?,15+;;;/m1.../s1.

What are the key properties of molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine?

molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine has a molecular weight of 395.47 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;trans-(1S,2R)-2-propyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclopentan-1-amine is sourced from PubChem (CID 160716728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).