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

C28H31F2N7O4 — CID 159814176

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 159814176) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• PubChem CID: 159814176
• Molecular Formula: C28H31F2N7O4
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
• SMILES: COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C[C@@H]1C
• InChI: InChI=1S/C28H31F2N7O4/c1-16-14-36(15-22(31)27(16)34-28(39)40-2)24-5-6-32-12-17(24)9-25-33-13-18-3-4-23(35-37(18)25)26-20(29)10-19(11-21(26)30)41-8-7-38/h3-6,10-13,16,22,27,38H,7-9,14-15,31H2,1-2H3,(H,34,39)/t16-,22+,27-/m0/s1
• InChIKey: NLKBHXWFLZKIHA-LGHJZYJXSA-N
• XLogP: 2.54
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 159814176) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

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

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

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

The InChIKey is NLKBHXWFLZKIHA-LGHJZYJXSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-16-14-36(15-22(31)27(16)34-28(39)40-2)24-5-6-32-12-17(24)9-25-33-13-18-3-4-23(35-37(18)25)26-20(29)10-19(11-21(26)30)41-8-7-38/h3-6,10-13,16,22,27,38H,7-9,14-15,31H2,1-2H3,(H,34,39)/t16-,22+,27-/m0/s1.

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 567.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 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-(2-hydroxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 159814176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).