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

C31H35F2N7O2 — CID 123526898

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

N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide (PubChem CID 123526898) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
• PubChem CID: 123526898
• Molecular Formula: C31H35F2N7O2
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
• SMILES: CC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)CC1N
• InChI: InChI=1S/C31H35F2N7O2/c1-17-11-21(14-26(34)30(17)37-18(2)41)23-5-8-35-16-28(23)38-31-36-15-22-3-4-27(39-40(22)31)29-24(32)12-20(13-25(29)33)19-6-9-42-10-7-19/h3-5,8,12-13,15-17,19,21,26,30H,6-7,9-11,14,34H2,1-2H3,(H,36,38)(H,37,41)
• InChIKey: TWLVOTSVDIJBEM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide (CID 123526898) is N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide.

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

The canonical SMILES for N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide is CC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)CC1N.

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

The InChIKey is TWLVOTSVDIJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-17-11-21(14-26(34)30(17)37-18(2)41)23-5-8-35-16-28(23)38-31-36-15-22-3-4-27(39-40(22)31)29-24(32)12-20(13-25(29)33)19-6-9-42-10-7-19/h3-5,8,12-13,15-17,19,21,26,30H,6-7,9-11,14,34H2,1-2H3,(H,36,38)(H,37,41).

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

N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide has a molecular weight of 575.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 123526898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).