5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine

C35H20F14N6O3 — CID 71553531

IUPAC5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)c(F)c(OCC(F)(F)F)c(F)c3F)c3ccccc23)nc1N(Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F)c1ccncc1
InChIInChI=1S/C35H20F14N6O3/c1-56-20-10-51-32(29-16-4-2-3-5-19(16)55(53-29)12-18-23(38)27(42)31(28(43)24(18)39)58-14-35(47,48)49)52-33(20)54(15-6-8-50-9-7-15)11-17-21(36)25(40)30(26(41)22(17)37)57-13-34(44,45)46/h2-10H,11-14H2,1H3
InChIKeyUIUCTJUDUDMFHT-UHFFFAOYSA-N
MW838.56 g/mol
LogP9.28
Rot. Bonds12

About 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine

5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 71553531) has the molecular formula C35H20F14N6O3 and a molecular weight of 838.56 g/mol. Its IUPAC name is 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
PubChem CID71553531
Molecular FormulaC35H20F14N6O3
Molecular Weight838.56 g/mol
Exact Mass838.14
IUPAC Name5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)c(F)c(OCC(F)(F)F)c(F)c3F)c3ccccc23)nc1N(Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F)c1ccncc1
InChIInChI=1S/C35H20F14N6O3/c1-56-20-10-51-32(29-16-4-2-3-5-19(16)55(53-29)12-18-23(38)27(42)31(28(43)24(18)39)58-14-35(47,48)49)52-33(20)54(15-6-8-50-9-7-15)11-17-21(36)25(40)30(26(41)22(17)37)57-13-34(44,45)46/h2-10H,11-14H2,1H3
InChIKeyUIUCTJUDUDMFHT-UHFFFAOYSA-N
XLogP9.28
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.56
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine (CID 71553531) is 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine is COc1cnc(-c2nn(Cc3c(F)c(F)c(OCC(F)(F)F)c(F)c3F)c3ccccc23)nc1N(Cc1c(F)c(F)c(OCC(F)(F)F)c(F)c1F)c1ccncc1.
What is the InChIKey of 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The InChIKey is UIUCTJUDUDMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F14N6O3/c1-56-20-10-51-32(29-16-4-2-3-5-19(16)55(53-29)12-18-23(38)27(42)31(28(43)24(18)39)58-14-35(47,48)49)52-33(20)54(15-6-8-50-9-7-15)11-17-21(36)25(40)30(26(41)22(17)37)57-13-34(44,45)46/h2-10H,11-14H2,1H3.
What are the key properties of 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 838.56 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-pyridin-4-yl-N-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-[1-[[2,3,5,6-tetrafluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 71553531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).