4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile

C28H29F3N10O2 — CID 171067017

IUPAC4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(Nc3cn[nH]c3)cc(OC(F)(F)F)c2)c2cn[nH]c2c1
InChIInChI=1S/C28H29F3N10O2/c29-28(30,31)43-22-8-18(7-20(11-22)39-21-14-35-36-15-21)13-33-3-1-2-5-42-6-4-34-25-9-19(10-26-24(25)17-38-40-26)23-16-37-41-27(23)12-32/h7-11,14-17,33-34,39H,1-6,13H2,(H,35,36)(H,37,41)(H,38,40)
InChIKeyPOTJXRZCDPBACP-UHFFFAOYSA-N
MW594.60 g/mol
LogP5.19
Rot. Bonds15

About 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile

4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile (PubChem CID 171067017) has the molecular formula C28H29F3N10O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
PubChem CID171067017
Molecular FormulaC28H29F3N10O2
Molecular Weight594.60 g/mol
Exact Mass594.24
IUPAC Name4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(Nc3cn[nH]c3)cc(OC(F)(F)F)c2)c2cn[nH]c2c1
InChIInChI=1S/C28H29F3N10O2/c29-28(30,31)43-22-8-18(7-20(11-22)39-21-14-35-36-15-21)13-33-3-1-2-5-42-6-4-34-25-9-19(10-26-24(25)17-38-40-26)23-16-37-41-27(23)12-32/h7-11,14-17,33-34,39H,1-6,13H2,(H,35,36)(H,37,41)(H,38,40)
InChIKeyPOTJXRZCDPBACP-UHFFFAOYSA-N
XLogP5.19
TPSA164.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide
CID 171067044
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-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
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-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067151
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171066726
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 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 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) is 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1-c1cc(NCCOCCCCNCc2cc(Nc3cn[nH]c3)cc(OC(F)(F)F)c2)c2cn[nH]c2c1.
What is the InChIKey of 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile?
The InChIKey is POTJXRZCDPBACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N10O2/c29-28(30,31)43-22-8-18(7-20(11-22)39-21-14-35-36-15-21)13-33-3-1-2-5-42-6-4-34-25-9-19(10-26-24(25)17-38-40-26)23-16-37-41-27(23)12-32/h7-11,14-17,33-34,39H,1-6,13H2,(H,35,36)(H,37,41)(H,38,40).
What are the key properties of 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile?
4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile has a molecular weight of 594.60 g/mol, XLogP of 5.19, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 171067017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).