1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile

C28H30ClN7O — CID 171066892

IUPAC1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(Cl)cc(CNCCCCOCCNc3cc(-c4ccnnc4)cc4[nH]ncc34)c2)CC1
InChIInChI=1S/C28H30ClN7O/c29-24-12-20(11-23(15-24)28(19-30)4-5-28)16-31-6-1-2-9-37-10-8-32-26-13-22(21-3-7-33-34-17-21)14-27-25(26)18-35-36-27/h3,7,11-15,17-18,31-32H,1-2,4-6,8-10,16H2,(H,35,36)
InChIKeyKGLPGCQNWCUXDE-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.23
Rot. Bonds13

About 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile

1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 171066892) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID171066892
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(Cl)cc(CNCCCCOCCNc3cc(-c4ccnnc4)cc4[nH]ncc34)c2)CC1
InChIInChI=1S/C28H30ClN7O/c29-24-12-20(11-23(15-24)28(19-30)4-5-28)16-31-6-1-2-9-37-10-8-32-26-13-22(21-3-7-33-34-17-21)14-27-25(26)18-35-36-27/h3,7,11-15,17-18,31-32H,1-2,4-6,8-10,16H2,(H,35,36)
InChIKeyKGLPGCQNWCUXDE-UHFFFAOYSA-N
XLogP5.23
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
CID 171066772
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160
4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
CID 171067017
7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine
CID 171067881
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
CID 171066880
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067064
N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine
CID 171066734
6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
CID 171067651

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile (CID 171066892) is 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cc(Cl)cc(CNCCCCOCCNc3cc(-c4ccnnc4)cc4[nH]ncc34)c2)CC1.
What is the InChIKey of 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is KGLPGCQNWCUXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c29-24-12-20(11-23(15-24)28(19-30)4-5-28)16-31-6-1-2-9-37-10-8-32-26-13-22(21-3-7-33-34-17-21)14-27-25(26)18-35-36-27/h3,7,11-15,17-18,31-32H,1-2,4-6,8-10,16H2,(H,35,36).
What are the key properties of 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 516.05 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171066892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).