5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine

C25H19F3N6OS — CID 71553261

IUPAC5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3cccc(SC(F)(F)F)c3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H19F3N6OS/c1-35-21-14-30-24(32-23(21)31-17-9-11-29-12-10-17)22-19-7-2-3-8-20(19)34(33-22)15-16-5-4-6-18(13-16)36-25(26,27)28/h2-14H,15H2,1H3,(H,29,30,31,32)
InChIKeyBNDITAOVKWZYRH-UHFFFAOYSA-N
MW508.53 g/mol
LogP6.30
Rot. Bonds7

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

5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 71553261) has the molecular formula C25H19F3N6OS and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
PubChem CID71553261
Molecular FormulaC25H19F3N6OS
Molecular Weight508.53 g/mol
Exact Mass508.13
IUPAC Name5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3cccc(SC(F)(F)F)c3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H19F3N6OS/c1-35-21-14-30-24(32-23(21)31-17-9-11-29-12-10-17)22-19-7-2-3-8-20(19)34(33-22)15-16-5-4-6-18(13-16)36-25(26,27)28/h2-14H,15H2,1H3,(H,29,30,31,32)
InChIKeyBNDITAOVKWZYRH-UHFFFAOYSA-N
XLogP6.30
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine (CID 71553261) is 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine is COc1cnc(-c2nn(Cc3cccc(SC(F)(F)F)c3)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
The InChIKey is BNDITAOVKWZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6OS/c1-35-21-14-30-24(32-23(21)31-17-9-11-29-12-10-17)22-19-7-2-3-8-20(19)34(33-22)15-16-5-4-6-18(13-16)36-25(26,27)28/h2-14H,15H2,1H3,(H,29,30,31,32).
What are the key properties of 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine?
5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 508.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-pyridin-4-yl-2-[1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 71553261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).