cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C23H24FN9O2 — CID 178121707

IUPACcis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILES[2H]c1c(N2C([2H])([2H])C([2H])([2H])OC([2H])([2H])C2([2H])[2H])cc(F)c2nc(-c3cnc(NC)c4nnc(NC(=O)[C@H]5C[C@H]5C)cc34)nn12
InChIInChI=1S/C23H24FN9O2/c1-12-7-14(12)23(34)27-18-9-15-16(10-26-21(25-2)19(15)30-29-18)20-28-22-17(24)8-13(11-33(22)31-20)32-3-5-35-6-4-32/h8-12,14H,3-7H2,1-2H3,(H,25,26)(H,27,29,34)/t12-,14+/m1/s1/i3D2,4D2,5D2,6D2,11D
InChIKeyCRYVDUWBYCTPTM-JAIBIYSLSA-N
MW486.56 g/mol
LogP2.35
Rot. Bonds5

About cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178121707) has the molecular formula C23H24FN9O2 and a molecular weight of 486.56 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178121707
Molecular FormulaC23H24FN9O2
Molecular Weight486.56 g/mol
Exact Mass486.26
IUPAC Namecis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILES[2H]c1c(N2C([2H])([2H])C([2H])([2H])OC([2H])([2H])C2([2H])[2H])cc(F)c2nc(-c3cnc(NC)c4nnc(NC(=O)[C@H]5C[C@H]5C)cc34)nn12
InChIInChI=1S/C23H24FN9O2/c1-12-7-14(12)23(34)27-18-9-15-16(10-26-21(25-2)19(15)30-29-18)20-28-22-17(24)8-13(11-33(22)31-20)32-3-5-35-6-4-32/h8-12,14H,3-7H2,1-2H3,(H,25,26)(H,27,29,34)/t12-,14+/m1/s1/i3D2,4D2,5D2,6D2,11D
InChIKeyCRYVDUWBYCTPTM-JAIBIYSLSA-N
XLogP2.35
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178121707) is cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is [2H]c1c(N2C([2H])([2H])C([2H])([2H])OC([2H])([2H])C2([2H])[2H])cc(F)c2nc(-c3cnc(NC)c4nnc(NC(=O)[C@H]5C[C@H]5C)cc34)nn12.
What is the InChIKey of cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is CRYVDUWBYCTPTM-JAIBIYSLSA-N. The full InChI is InChI=1S/C23H24FN9O2/c1-12-7-14(12)23(34)27-18-9-15-16(10-26-21(25-2)19(15)30-29-18)20-28-22-17(24)8-13(11-33(22)31-20)32-3-5-35-6-4-32/h8-12,14H,3-7H2,1-2H3,(H,25,26)(H,27,29,34)/t12-,14+/m1/s1/i3D2,4D2,5D2,6D2,11D.
What are the key properties of cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[5-deuterio-8-fluoro-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178121707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).