N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine

C25H27F5N6O2 — CID 171066880

IUPACN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
SMILESCc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c2c1
InChIInChI=1S/C25H27F5N6O2/c1-15-18(13-33-35-15)17-10-22(19-14-34-36-23(19)11-17)32-5-7-37-6-3-2-4-31-12-16-8-20(26)24(21(27)9-16)38-25(28,29)30/h8-11,13-14,31-32H,2-7,12H2,1H3,(H,33,35)(H,34,36)
InChIKeyFAVZLHTXZNPDFT-UHFFFAOYSA-N
MW538.52 g/mol
LogP5.44
Rot. Bonds13

About N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine

N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine (PubChem CID 171066880) has the molecular formula C25H27F5N6O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
PubChem CID171066880
Molecular FormulaC25H27F5N6O2
Molecular Weight538.52 g/mol
Exact Mass538.21
IUPAC NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
SMILESCc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c2c1
InChIInChI=1S/C25H27F5N6O2/c1-15-18(13-33-35-15)17-10-22(19-14-34-36-23(19)11-17)32-5-7-37-6-3-2-4-31-12-16-8-20(26)24(21(27)9-16)38-25(28,29)30/h8-11,13-14,31-32H,2-7,12H2,1H3,(H,33,35)(H,34,36)
InChIKeyFAVZLHTXZNPDFT-UHFFFAOYSA-N
XLogP5.44
TPSA99.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
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-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
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
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-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067151
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
CID 171067651
3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide
CID 171067044
1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
CID 171066892
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171066943

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine?
The IUPAC name of 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) is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine.
What is the SMILES notation for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine?
The canonical SMILES for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine is Cc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c2c1.
What is the InChIKey of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine?
The InChIKey is FAVZLHTXZNPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O2/c1-15-18(13-33-35-15)17-10-22(19-14-34-36-23(19)11-17)32-5-7-37-6-3-2-4-31-12-16-8-20(26)24(21(27)9-16)38-25(28,29)30/h8-11,13-14,31-32H,2-7,12H2,1H3,(H,33,35)(H,34,36).
What are the key properties of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine?
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine has a molecular weight of 538.52 g/mol, XLogP of 5.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine is sourced from PubChem (CID 171066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).