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

C27H28F2N6O3 — CID 158685648

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

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 158685648) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• PubChem CID: 158685648
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• SMILES: COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H]1C
• InChI: InChI=1S/C27H28F2N6O3/c1-14-7-15(8-22(30)26(14)33-27(37)38-2)19-5-6-31-12-16(19)9-24-32-13-17-3-4-23(34-35(17)24)25-20(28)10-18(36)11-21(25)29/h3-6,10-15,22,26,36H,7-9,30H2,1-2H3,(H,33,37)/t14-,15+,22+,26-/m0/s1
• InChIKey: IFRVMWXPVJEGRV-ACSJGNNKSA-N
• XLogP: 3.93
• TPSA: 127.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 158685648) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)C[C@@H]1C.

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

The InChIKey is IFRVMWXPVJEGRV-ACSJGNNKSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-14-7-15(8-22(30)26(14)33-27(37)38-2)19-5-6-31-12-16(19)9-24-32-13-17-3-4-23(34-35(17)24)25-20(28)10-18(36)11-21(25)29/h3-6,10-15,22,26,36H,7-9,30H2,1-2H3,(H,33,37)/t14-,15+,22+,26-/m0/s1.

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

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 522.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 158685648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).