[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine

C56H63F9N18 — CID 160982727

About [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine

[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine (PubChem CID 160982727) has the molecular formula C56H63F9N18 and a molecular weight of 1159.23 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine
• PubChem CID: 160982727
• Molecular Formula: C56H63F9N18
• Molecular Weight: 1159.23 g/mol
• Exact Mass: 1158.53
• IUPAC Name: [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine
• SMILES: CC(C)CC1(CN)CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC[C@@H]1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC[C@H]1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H]
• InChI: InChI=1S/C22H27F3N6.2C17H17F3N6.H2/c1-14(2)11-21(12-26)8-4-10-31(13-21)17-7-6-16(22(23,24)25)19(28-17)18-15-5-3-9-27-20(15)30-29-18;2*18-17(19,20)12-3-4-13(26-7-5-10(8-21)9-26)23-15(12)14-11-2-1-6-22-16(11)25-24-14;/h3,5-7,9,14H,4,8,10-13,26H2,1-2H3,(H,27,29,30);2*1-4,6,10H,5,7-9,21H2,(H,22,24,25);1H/t;2*10-;/m.10./s1
• InChIKey: SZSLOSVDNKMZJN-JFBGQULXSA-N
• XLogP: 10.52
• TPSA: 251.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.23
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The IUPAC name of [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine (CID 160982727) is [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine.

What is the SMILES notation for [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The canonical SMILES for [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine is CC(C)CC1(CN)CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC[C@@H]1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NC[C@H]1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].

What is the InChIKey of [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The InChIKey is SZSLOSVDNKMZJN-JFBGQULXSA-N. The full InChI is InChI=1S/C22H27F3N6.2C17H17F3N6.H2/c1-14(2)11-21(12-26)8-4-10-31(13-21)17-7-6-16(22(23,24)25)19(28-17)18-15-5-3-9-27-20(15)30-29-18;2*18-17(19,20)12-3-4-13(26-7-5-10(8-21)9-26)23-15(12)14-11-2-1-6-22-16(11)25-24-14;/h3,5-7,9,14H,4,8,10-13,26H2,1-2H3,(H,27,29,30);2*1-4,6,10H,5,7-9,21H2,(H,22,24,25);1H/t;2*10-;/m.10./s1.

What are the key properties of [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine has a molecular weight of 1159.23 g/mol, XLogP of 10.52, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;molecular hydrogen;[(3R)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 160982727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).