N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H32FN7O2 — CID 163375604

IUPACN'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C28H32FN7O2/c1-4-17-8-21(37)5-6-24(17)35-28(30)23-14-34-36-15-18(22-13-32-26(38-3)7-16(22)2)9-25(36)27(23)33-12-20-10-19(29)11-31-20/h5-9,13-15,19-20,31,33,37H,4,10-12H2,1-3H3,(H2,30,35)/t19-,20+/m1/s1
InChIKeyBPMPJMYYKPVISK-UXHICEINSA-N
MW517.61 g/mol
LogP4.13
Rot. Bonds8

About N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375604) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375604
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC NameN'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C28H32FN7O2/c1-4-17-8-21(37)5-6-24(17)35-28(30)23-14-34-36-15-18(22-13-32-26(38-3)7-16(22)2)9-25(36)27(23)33-12-20-10-19(29)11-31-20/h5-9,13-15,19-20,31,33,37H,4,10-12H2,1-3H3,(H2,30,35)/t19-,20+/m1/s1
InChIKeyBPMPJMYYKPVISK-UXHICEINSA-N
XLogP4.13
TPSA122.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375604) is N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is BPMPJMYYKPVISK-UXHICEINSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-4-17-8-21(37)5-6-24(17)35-28(30)23-14-34-36-15-18(22-13-32-26(38-3)7-16(22)2)9-25(36)27(23)33-12-20-10-19(29)11-31-20/h5-9,13-15,19-20,31,33,37H,4,10-12H2,1-3H3,(H2,30,35)/t19-,20+/m1/s1.
What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 517.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-4-hydroxyphenyl)-4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).