N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide

C26H19F7N6O2 — CID 130417017

IUPACN'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide
SMILESC=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c2ccccc12
InChIInChI=1S/C26H19F7N6O2/c1-34-25(37-18(12-40-2)36-14-7-9-35-10-8-14)23-15-5-3-4-6-17(15)39(38-23)11-16-19(27)21(29)24(22(30)20(16)28)41-13-26(31,32)33/h3-10,12H,1,11,13H2,2H3,(H,35,36)/b18-12+,37-25-
InChIKeyUHRCEMNAOZKSMM-MGKPIMCQSA-N
MW580.46 g/mol
LogP5.98
Rot. Bonds9

About N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide

N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide (PubChem CID 130417017) has the molecular formula C26H19F7N6O2 and a molecular weight of 580.46 g/mol. Its IUPAC name is N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide
PubChem CID130417017
Molecular FormulaC26H19F7N6O2
Molecular Weight580.46 g/mol
Exact Mass580.15
IUPAC NameN'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide
SMILESC=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c2ccccc12
InChIInChI=1S/C26H19F7N6O2/c1-34-25(37-18(12-40-2)36-14-7-9-35-10-8-14)23-15-5-3-4-6-17(15)39(38-23)11-16-19(27)21(29)24(22(30)20(16)28)41-13-26(31,32)33/h3-10,12H,1,11,13H2,2H3,(H,35,36)/b18-12+,37-25-
InChIKeyUHRCEMNAOZKSMM-MGKPIMCQSA-N
XLogP5.98
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 54672931
4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 56649403
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
1-(3-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093248
1-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033900
1-(4-ethoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190447
N-[5-(3,4-difluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methoxybenzyl)amine
CID 45488406

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide?
The IUPAC name of N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide (CID 130417017) is N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide.
What is the SMILES notation for N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide?
The canonical SMILES for N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide is C=N/C(=N\C(=C\OC)Nc1ccncc1)c1nn(Cc2c(F)c(F)c(OCC(F)(F)F)c(F)c2F)c2ccccc12.
What is the InChIKey of N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide?
The InChIKey is UHRCEMNAOZKSMM-MGKPIMCQSA-N. The full InChI is InChI=1S/C26H19F7N6O2/c1-34-25(37-18(12-40-2)36-14-7-9-35-10-8-14)23-15-5-3-4-6-17(15)39(38-23)11-16-19(27)21(29)24(22(30)20(16)28)41-13-26(31,32)33/h3-10,12H,1,11,13H2,2H3,(H,35,36)/b18-12+,37-25-.
What are the key properties of N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide?
N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide has a molecular weight of 580.46 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-methoxy-1-(pyridin-4-ylamino)ethenyl]-N-methylidene-1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazole-3-carboximidamide is sourced from PubChem (CID 130417017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).