5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen

C22H21F2N5 — CID 158707871

About 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen

5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen (PubChem CID 158707871) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen
• PubChem CID: 158707871
• Molecular Formula: C22H21F2N5
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.18
• IUPAC Name: 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen
• SMILES: CC(F)(F)c1ccc(N[C@@H]2CCc3ccccc32)nc1-c1[nH]nc2ncccc12.[H][H]
• InChI: InChI=1S/C22H19F2N5.H2/c1-22(23,24)16-9-11-18(26-17-10-8-13-5-2-3-6-14(13)17)27-20(16)19-15-7-4-12-25-21(15)29-28-19;/h2-7,9,11-12,17H,8,10H2,1H3,(H,26,27)(H,25,28,29);1H/t17-;/m1./s1
• InChIKey: IIIPBMFKGNTOCU-UNTBIKODSA-N
• XLogP: 5.48
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen?

The IUPAC name of 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen (CID 158707871) is 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen.

What is the SMILES notation for 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen?

The canonical SMILES for 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen is CC(F)(F)c1ccc(N[C@@H]2CCc3ccccc32)nc1-c1[nH]nc2ncccc12.[H][H].

What is the InChIKey of 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen?

The InChIKey is IIIPBMFKGNTOCU-UNTBIKODSA-N. The full InChI is InChI=1S/C22H19F2N5.H2/c1-22(23,24)16-9-11-18(26-17-10-8-13-5-2-3-6-14(13)17)27-20(16)19-15-7-4-12-25-21(15)29-28-19;/h2-7,9,11-12,17H,8,10H2,1H3,(H,26,27)(H,25,28,29);1H/t17-;/m1./s1.

What are the key properties of 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen?

5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen has a molecular weight of 393.44 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 158707871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).