methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

C28H32F2N8O3 — CID 90252372

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 90252372) has the molecular formula C28H32F2N8O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
• PubChem CID: 90252372
• Molecular Formula: C28H32F2N8O3
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.26
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
• SMILES: COCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](N(C)C(=O)OC)[C@@H](C)C4)n3n2)c(F)c1
• InChI: InChI=1S/C28H32F2N8O3/c1-16-13-37(14-21(31)26(16)36(2)28(39)41-4)24-7-8-32-12-23(24)34-27-33-11-18-5-6-22(35-38(18)27)25-19(29)9-17(15-40-3)10-20(25)30/h5-12,16,21,26H,13-15,31H2,1-4H3,(H,33,34)/t16-,21+,26-/m0/s1
• InChIKey: CHMFZKSCJALIDB-ORPQDFNRSA-N
• XLogP: 3.81
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 90252372) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](N(C)C(=O)OC)[C@@H](C)C4)n3n2)c(F)c1.

What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?

The InChIKey is CHMFZKSCJALIDB-ORPQDFNRSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c1-16-13-37(14-21(31)26(16)36(2)28(39)41-4)24-7-8-32-12-23(24)34-27-33-11-18-5-6-22(35-38(18)27)25-19(29)9-17(15-40-3)10-20(25)30/h5-12,16,21,26H,13-15,31H2,1-4H3,(H,33,34)/t16-,21+,26-/m0/s1.

What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 566.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 90252372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).