N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H27ClFN5O — CID 163375071

IUPACN'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)ccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C27H27ClFN5O/c1-16-11-20(35)8-9-21(16)17-12-25-26(32-19-5-3-2-4-6-19)22(14-31-34(25)15-17)27(30)33-24-13-18(29)7-10-23(24)28/h7-15,19,32,35H,2-6H2,1H3,(H2,30,33)
InChIKeyVEXRZRQBUCKQLZ-UHFFFAOYSA-N
MW492.00 g/mol
LogP6.59
Rot. Bonds5

About N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375071) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375071
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC NameN'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)ccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C27H27ClFN5O/c1-16-11-20(35)8-9-21(16)17-12-25-26(32-19-5-3-2-4-6-19)22(14-31-34(25)15-17)27(30)33-24-13-18(29)7-10-23(24)28/h7-15,19,32,35H,2-6H2,1H3,(H2,30,33)
InChIKeyVEXRZRQBUCKQLZ-UHFFFAOYSA-N
XLogP6.59
TPSA87.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[3-Amino-1-[4-chloro-5-methyl-6-(methylamino)-3-pyridinyl]-5-fluoroindazol-6-yl]naphthalen-1-ol
CID 151345176
4-[(3-aminocyclobutyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374850
N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374851
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163374859
N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374877
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163374880
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374887
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374889
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163374896
N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374901
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374902
N'-(2-ethyl-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374915

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375071) is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(O)ccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is VEXRZRQBUCKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-16-11-20(35)8-9-21(16)17-12-25-26(32-19-5-3-2-4-6-19)22(14-31-34(25)15-17)27(30)33-24-13-18(29)7-10-23(24)28/h7-15,19,32,35H,2-6H2,1H3,(H2,30,33).
What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 492.00 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).