1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol

C43H46F6N14O2 — CID 167647041

About 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol

1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol (PubChem CID 167647041) has the molecular formula C43H46F6N14O2 and a molecular weight of 904.93 g/mol. Its IUPAC name is 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol.

Molecular Properties

• Compound Name: 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol
• PubChem CID: 167647041
• Molecular Formula: C43H46F6N14O2
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.38
• IUPAC Name: 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol
• SMILES: CN1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4N)cn3)nc2)C(F)(F)F)CC1.CN1CCC(C(O)(c2ccc(-n3cc(-c4ccnc5nc[nH]c45)cn3)nc2)C(F)(F)F)CC1
• InChI: InChI=1S/C22H22F3N7O.C21H24F3N7O/c1-31-8-5-15(6-9-31)21(33,22(23,24)25)16-2-3-18(27-11-16)32-12-14(10-30-32)17-4-7-26-20-19(17)28-13-29-20;1-30-8-5-14(6-9-30)20(32,21(22,23)24)15-2-3-17(28-11-15)31-12-13(10-29-31)16-4-7-27-19(26)18(16)25/h2-4,7,10-13,15,33H,5-6,8-9H2,1H3,(H,26,28,29);2-4,7,10-12,14,32H,5-6,8-9,25H2,1H3,(H2,26,27)
• InChIKey: QAJLPKWGUGUHDF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 214.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol?

The IUPAC name of 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol (CID 167647041) is 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol.

What is the SMILES notation for 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol?

The canonical SMILES for 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol is CN1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4N)cn3)nc2)C(F)(F)F)CC1.CN1CCC(C(O)(c2ccc(-n3cc(-c4ccnc5nc[nH]c45)cn3)nc2)C(F)(F)F)CC1.

What is the InChIKey of 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol?

The InChIKey is QAJLPKWGUGUHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O.C21H24F3N7O/c1-31-8-5-15(6-9-31)21(33,22(23,24)25)16-2-3-18(27-11-16)32-12-14(10-30-32)17-4-7-26-20-19(17)28-13-29-20;1-30-8-5-14(6-9-30)20(32,21(22,23)24)15-2-3-17(28-11-15)31-12-13(10-29-31)16-4-7-27-19(26)18(16)25/h2-4,7,10-13,15,33H,5-6,8-9H2,1H3,(H,26,28,29);2-4,7,10-12,14,32H,5-6,8-9,25H2,1H3,(H2,26,27).

What are the key properties of 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol?

1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol has a molecular weight of 904.93 g/mol, XLogP of 5.88, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanol;2,2,2-trifluoro-1-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]-1-(1-methylpiperidin-4-yl)ethanol is sourced from PubChem (CID 167647041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).