N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

About N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375094) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name	N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID	163375094
Molecular Formula	C27H28ClFN6O2
Molecular Weight	523.01 g/mol
Exact Mass	522.19
IUPAC Name	N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILES	CN(C)Cc1ccccc1-c1cc2c(N[C@H]3CCOC3)c(/C(N)=N/c3cc(F)c(O)cc3Cl)cnn2c1
InChI	InChI=1S/C27H28ClFN6O2/c1-34(2)13-16-5-3-4-6-19(16)17-9-24-26(32-18-7-8-37-15-18)20(12-31-35(24)14-17)27(30)33-23-11-22(29)25(36)10-21(23)28/h3-6,9-12,14,18,32,36H,7-8,13,15H2,1-2H3,(H2,30,33)/t18-/m0/s1
InChIKey	ZQUOMLLXZGHCTN-SFHVURJKSA-N
XLogP	4.80
TPSA	100.41 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375094) is N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CN(C)Cc1ccccc1-c1cc2c(N[C@H]3CCOC3)c(/C(N)=N/c3cc(F)c(O)cc3Cl)cnn2c1.

What is the InChIKey of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is ZQUOMLLXZGHCTN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-34(2)13-16-5-3-4-6-19(16)17-9-24-26(32-18-7-8-37-15-18)20(12-31-35(24)14-17)27(30)33-23-11-22(29)25(36)10-21(23)28/h3-6,9-12,14,18,32,36H,7-8,13,15H2,1-2H3,(H2,30,33)/t18-/m0/s1.

What are the key properties of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 523.01 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).