(3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol

C26H29F2N7O2 — CID 76684170

About (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol

(3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 76684170) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• PubChem CID: 76684170
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• SMILES: CC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1
• InChI: InChI=1S/C26H29F2N7O2/c1-14(2)37-17-8-18(27)24(19(28)9-17)21-5-4-16-10-31-26(35(16)33-21)32-22-11-30-7-6-23(22)34-12-15(3)25(36)20(29)13-34/h4-11,14-15,20,25,36H,12-13,29H2,1-3H3,(H,31,32)/t15-,20+,25+/m0/s1
• InChIKey: QDXGXCSCRCAERU-YSANICFGSA-N
• XLogP: 3.74
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 76684170) is (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

What is the SMILES notation for (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The canonical SMILES for (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is CC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1.

What is the InChIKey of (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The InChIKey is QDXGXCSCRCAERU-YSANICFGSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-14(2)37-17-8-18(27)24(19(28)9-17)21-5-4-16-10-31-26(35(16)33-21)32-22-11-30-7-6-23(22)34-12-15(3)25(36)20(29)13-34/h4-11,14-15,20,25,36H,12-13,29H2,1-3H3,(H,31,32)/t15-,20+,25+/m0/s1.

What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

(3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 509.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 76684170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).