(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen

C20H30ClFN6O2 — CID 161237073

About (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen

(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen (PubChem CID 161237073) has the molecular formula C20H30ClFN6O2 and a molecular weight of 440.95 g/mol. Its IUPAC name is (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen
• PubChem CID: 161237073
• Molecular Formula: C20H30ClFN6O2
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.21
• IUPAC Name: (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen
• SMILES: CC(CO)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H24ClFN6O2.3H2/c1-11(10-29)20(2,30)15-9-28(7-6-23-15)19-13(21)8-14(22)17(25-19)16-12-4-3-5-24-18(12)27-26-16;;;/h3-5,8,11,15,23,29-30H,6-7,9-10H2,1-2H3,(H,24,26,27);3*1H/t11?,15-,20+;;;/m0.../s1
• InChIKey: UZNBKJYILFIBGE-BHZDLUBWSA-N
• XLogP: 2.71
• TPSA: 110.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen?

The IUPAC name of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen (CID 161237073) is (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen.

What is the SMILES notation for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen?

The canonical SMILES for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen is CC(CO)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.[H][H].[H][H].[H][H].

What is the InChIKey of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen?

The InChIKey is UZNBKJYILFIBGE-BHZDLUBWSA-N. The full InChI is InChI=1S/C20H24ClFN6O2.3H2/c1-11(10-29)20(2,30)15-9-28(7-6-23-15)19-13(21)8-14(22)17(25-19)16-12-4-3-5-24-18(12)27-26-16;;;/h3-5,8,11,15,23,29-30H,6-7,9-10H2,1-2H3,(H,24,26,27);3*1H/t11?,15-,20+;;;/m0.../s1.

What are the key properties of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen?

(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen has a molecular weight of 440.95 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol;molecular hydrogen is sourced from PubChem (CID 161237073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).