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

C26H25ClF5N5O2 — CID 171067881

IUPAC7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine
SMILESFc1cc(CNCCCCOCCNc2cc(-c3ccncc3)c(Cl)c3[nH]ncc23)cc(F)c1OC(F)(F)F
InChIInChI=1S/C26H25ClF5N5O2/c27-23-18(17-3-6-33-7-4-17)13-22(19-15-36-37-24(19)23)35-8-10-38-9-2-1-5-34-14-16-11-20(28)25(21(29)12-16)39-26(30,31)32/h3-4,6-7,11-13,15,34-35H,1-2,5,8-10,14H2,(H,36,37)
InChIKeyXSYIEFQAXLMOLH-UHFFFAOYSA-N
MW569.96 g/mol
LogP6.45
Rot. Bonds13

About 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine

7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine (PubChem CID 171067881) has the molecular formula C26H25ClF5N5O2 and a molecular weight of 569.96 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine
PubChem CID171067881
Molecular FormulaC26H25ClF5N5O2
Molecular Weight569.96 g/mol
Exact Mass569.16
IUPAC Name7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine
SMILESFc1cc(CNCCCCOCCNc2cc(-c3ccncc3)c(Cl)c3[nH]ncc23)cc(F)c1OC(F)(F)F
InChIInChI=1S/C26H25ClF5N5O2/c27-23-18(17-3-6-33-7-4-17)13-22(19-15-36-37-24(19)23)35-8-10-38-9-2-1-5-34-14-16-11-20(28)25(21(29)12-16)39-26(30,31)32/h3-4,6-7,11-13,15,34-35H,1-2,5,8-10,14H2,(H,36,37)
InChIKeyXSYIEFQAXLMOLH-UHFFFAOYSA-N
XLogP6.45
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine (CID 171067881) is 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine is Fc1cc(CNCCCCOCCNc2cc(-c3ccncc3)c(Cl)c3[nH]ncc23)cc(F)c1OC(F)(F)F.
What is the InChIKey of 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine?
The InChIKey is XSYIEFQAXLMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF5N5O2/c27-23-18(17-3-6-33-7-4-17)13-22(19-15-36-37-24(19)23)35-8-10-38-9-2-1-5-34-14-16-11-20(28)25(21(29)12-16)39-26(30,31)32/h3-4,6-7,11-13,15,34-35H,1-2,5,8-10,14H2,(H,36,37).
What are the key properties of 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine?
7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine has a molecular weight of 569.96 g/mol, XLogP of 6.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine is sourced from PubChem (CID 171067881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).