5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide

C31H37FN8O3 — CID 163375119

IUPAC5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(C(=O)NCCOC)cc3C)cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C31H37FN8O3/c1-4-19-12-28(41)24(32)13-25(19)39-30(33)23-16-38-40-17-20(11-27(40)29(23)37-14-21-6-5-7-34-21)22-15-36-26(10-18(22)2)31(42)35-8-9-43-3/h10-13,15-17,21,34,37,41H,4-9,14H2,1-3H3,(H2,33,39)(H,35,42)/t21-/m1/s1
InChIKeyHMZXRKAGUMDTIW-OAQYLSRUSA-N
MW588.69 g/mol
LogP3.69
Rot. Bonds11

About 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide

5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide (PubChem CID 163375119) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide
PubChem CID163375119
Molecular FormulaC31H37FN8O3
Molecular Weight588.69 g/mol
Exact Mass588.30
IUPAC Name5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(C(=O)NCCOC)cc3C)cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C31H37FN8O3/c1-4-19-12-28(41)24(32)13-25(19)39-30(33)23-16-38-40-17-20(11-27(40)29(23)37-14-21-6-5-7-34-21)22-15-36-26(10-18(22)2)31(42)35-8-9-43-3/h10-13,15-17,21,34,37,41H,4-9,14H2,1-3H3,(H2,33,39)(H,35,42)/t21-/m1/s1
InChIKeyHMZXRKAGUMDTIW-OAQYLSRUSA-N
XLogP3.69
TPSA151.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide (CID 163375119) is 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(C(=O)NCCOC)cc3C)cc2c1NC[C@H]1CCCN1.
What is the InChIKey of 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide?
The InChIKey is HMZXRKAGUMDTIW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-4-19-12-28(41)24(32)13-25(19)39-30(33)23-16-38-40-17-20(11-27(40)29(23)37-14-21-6-5-7-34-21)22-15-36-26(10-18(22)2)31(42)35-8-9-43-3/h10-13,15-17,21,34,37,41H,4-9,14H2,1-3H3,(H2,33,39)(H,35,42)/t21-/m1/s1.
What are the key properties of 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide?
5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 3.69, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 163375119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).