4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H25ClF2N6O — CID 163375132

IUPAC4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)c(F)cc1-c1cc2c(N[C@@H]3CC[C@H](N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C26H25ClF2N6O/c1-13-6-24(36)21(29)10-18(13)14-7-23-25(33-17-4-3-16(30)9-17)19(11-32-35(23)12-14)26(31)34-22-8-15(28)2-5-20(22)27/h2,5-8,10-12,16-17,33,36H,3-4,9,30H2,1H3,(H2,31,34)/t16-,17+/m0/s1
InChIKeyYUMPGWQICQUTSP-DLBZAZTESA-N
MW510.98 g/mol
LogP5.28
Rot. Bonds5

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375132) has the molecular formula C26H25ClF2N6O and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375132
Molecular FormulaC26H25ClF2N6O
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Name4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)c(F)cc1-c1cc2c(N[C@@H]3CC[C@H](N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C26H25ClF2N6O/c1-13-6-24(36)21(29)10-18(13)14-7-23-25(33-17-4-3-16(30)9-17)19(11-32-35(23)12-14)26(31)34-22-8-15(28)2-5-20(22)27/h2,5-8,10-12,16-17,33,36H,3-4,9,30H2,1H3,(H2,31,34)/t16-,17+/m0/s1
InChIKeyYUMPGWQICQUTSP-DLBZAZTESA-N
XLogP5.28
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-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
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
methyl 2-[4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
CID 163374937
N-(2-chloro-6-fluorophenyl)-4-[[(1R,5S)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidoyl chloride
CID 163374990

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375132) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(O)c(F)cc1-c1cc2c(N[C@@H]3CC[C@H](N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is YUMPGWQICQUTSP-DLBZAZTESA-N. The full InChI is InChI=1S/C26H25ClF2N6O/c1-13-6-24(36)21(29)10-18(13)14-7-23-25(33-17-4-3-16(30)9-17)19(11-32-35(23)12-14)26(31)34-22-8-15(28)2-5-20(22)27/h2,5-8,10-12,16-17,33,36H,3-4,9,30H2,1H3,(H2,31,34)/t16-,17+/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 510.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).