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

C31H34F2N6O3 — CID 158286667

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

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide (PubChem CID 158286667) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
• PubChem CID: 158286667
• Molecular Formula: C31H34F2N6O3
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide
• SMILES: COC1(c2cc(F)c(-c3ccc4cnc(Cc5cnccc5[C@H]5C[C@@H](N)[C@@H](NC(C)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1
• InChI: InChI=1S/C31H34F2N6O3/c1-17-8-19(9-26(34)30(17)37-18(2)40)23-6-7-35-13-20(23)10-28-36-14-22-4-5-27(38-39(22)28)29-24(32)11-21(12-25(29)33)31(41-3)15-42-16-31/h4-7,11-14,17,19,26,30H,8-10,15-16,34H2,1-3H3,(H,37,40)/t17-,19+,26+,30-/m0/s1
• InChIKey: GKVZFIIVAHDQTG-YDPGFCLTSA-N
• XLogP: 3.88
• TPSA: 116.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide (CID 158286667) is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

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

The canonical SMILES for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide is COC1(c2cc(F)c(-c3ccc4cnc(Cc5cnccc5[C@H]5C[C@@H](N)[C@@H](NC(C)=O)[C@@H](C)C5)n4n3)c(F)c2)COC1.

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

The InChIKey is GKVZFIIVAHDQTG-YDPGFCLTSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-17-8-19(9-26(34)30(17)37-18(2)40)23-6-7-35-13-20(23)10-28-36-14-22-4-5-27(38-39(22)28)29-24(32)11-21(12-25(29)33)31(41-3)15-42-16-31/h4-7,11-14,17,19,26,30H,8-10,15-16,34H2,1-3H3,(H,37,40)/t17-,19+,26+,30-/m0/s1.

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

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide has a molecular weight of 576.65 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 158286667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).