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

C27H28F5N5O2 — CID 171067437

IUPACN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine
SMILESCc1c(-c2ccncc2)cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c12
InChIInChI=1S/C27H28F5N5O2/c1-17-20(19-4-7-33-8-5-19)14-24(21-16-36-37-25(17)21)35-9-11-38-10-3-2-6-34-15-18-12-22(28)26(23(29)13-18)39-27(30,31)32/h4-5,7-8,12-14,16,34-35H,2-3,6,9-11,15H2,1H3,(H,36,37)
InChIKeyIDQHUJYOKJKNCS-UHFFFAOYSA-N
MW549.54 g/mol
LogP6.11
Rot. Bonds13

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

N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine (PubChem CID 171067437) has the molecular formula C27H28F5N5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine
PubChem CID171067437
Molecular FormulaC27H28F5N5O2
Molecular Weight549.54 g/mol
Exact Mass549.22
IUPAC NameN-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine
SMILESCc1c(-c2ccncc2)cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c12
InChIInChI=1S/C27H28F5N5O2/c1-17-20(19-4-7-33-8-5-19)14-24(21-16-36-37-25(17)21)35-9-11-38-10-3-2-6-34-15-18-12-22(28)26(23(29)13-18)39-27(30,31)32/h4-5,7-8,12-14,16,34-35H,2-3,6,9-11,15H2,1H3,(H,36,37)
InChIKeyIDQHUJYOKJKNCS-UHFFFAOYSA-N
XLogP6.11
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 56.11
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 N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine?
The IUPAC name of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine (CID 171067437) is N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine.
What is the SMILES notation for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine?
The canonical SMILES for N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine is Cc1c(-c2ccncc2)cc(NCCOCCCCNCc2cc(F)c(OC(F)(F)F)c(F)c2)c2cn[nH]c12.
What is the InChIKey of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine?
The InChIKey is IDQHUJYOKJKNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O2/c1-17-20(19-4-7-33-8-5-19)14-24(21-16-36-37-25(17)21)35-9-11-38-10-3-2-6-34-15-18-12-22(28)26(23(29)13-18)39-27(30,31)32/h4-5,7-8,12-14,16,34-35H,2-3,6,9-11,15H2,1H3,(H,36,37).
What are the key properties of N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine?
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine has a molecular weight of 549.54 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 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]-7-methyl-6-pyridin-4-yl-1H-indazol-4-amine is sourced from PubChem (CID 171067437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).