[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

C24H20F5N7O2 — CID 90311965

About [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 90311965) has the molecular formula C24H20F5N7O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
• PubChem CID: 90311965
• Molecular Formula: C24H20F5N7O2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.16
• IUPAC Name: [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
• SMILES: O=C(O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
• InChI: InChI=1S/C24H20F5N7O2/c25-16-2-1-3-17(26)21(16)18-5-4-15-9-31-22(36(15)34-18)33-19-10-30-7-6-20(19)35-11-13(24(27,28)29)8-14(12-35)32-23(37)38/h1-7,9-10,13-14,32H,8,11-12H2,(H,31,33)(H,37,38)/t13-,14+/m1/s1
• InChIKey: AKBBGFMUERKRRX-KGLIPLIRSA-N
• XLogP: 4.84
• TPSA: 107.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The IUPAC name of [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 90311965) is [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.

What is the InChIKey of [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

The InChIKey is AKBBGFMUERKRRX-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H20F5N7O2/c25-16-2-1-3-17(26)21(16)18-5-4-15-9-31-22(36(15)34-18)33-19-10-30-7-6-20(19)35-11-13(24(27,28)29)8-14(12-35)32-23(37)38/h1-7,9-10,13-14,32H,8,11-12H2,(H,31,33)(H,37,38)/t13-,14+/m1/s1.

What are the key properties of [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?

[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 533.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90311965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).