1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C22H26F3N7O4 — CID 171424080

About 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 171424080) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 171424080
• Molecular Formula: C22H26F3N7O4
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COc1n[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@@H](OC)C3)cc12
• InChI: InChI=1S/C22H26F3N7O4/c1-30-10-12(22(23,24)25)7-15(20(30)33)27-21(34)31(2)16-5-6-32(11-17(16)35-3)13-8-14-18(26-9-13)28-29-19(14)36-4/h7-10,16-17H,5-6,11H2,1-4H3,(H,27,34)(H,26,28,29)/t16-,17-/m0/s1
• InChIKey: HPPJPPJKWPPSIE-IRXDYDNUSA-N
• XLogP: 2.44
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 171424080) is 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is COc1n[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@@H](OC)C3)cc12.

What is the InChIKey of 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is HPPJPPJKWPPSIE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-30-10-12(22(23,24)25)7-15(20(30)33)27-21(34)31(2)16-5-6-32(11-17(16)35-3)13-8-14-18(26-9-13)28-29-19(14)36-4/h7-10,16-17H,5-6,11H2,1-4H3,(H,27,34)(H,26,28,29)/t16-,17-/m0/s1.

What are the key properties of 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 509.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-methoxy-1-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 171424080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).