2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C25H18ClF3N6O — CID 71553787

IUPAC2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H18ClF3N6O/c1-36-21-13-31-24(33-23(21)32-15-9-11-30-12-10-15)22-16-5-2-3-8-20(16)35(34-22)14-17-18(25(27,28)29)6-4-7-19(17)26/h2-13H,14H2,1H3,(H,30,31,32,33)
InChIKeyLQEJANIPIWOBGL-UHFFFAOYSA-N
MW510.91 g/mol
LogP6.36
Rot. Bonds6

About 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553787) has the molecular formula C25H18ClF3N6O and a molecular weight of 510.91 g/mol. Its IUPAC name is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553787
Molecular FormulaC25H18ClF3N6O
Molecular Weight510.91 g/mol
Exact Mass510.12
IUPAC Name2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H18ClF3N6O/c1-36-21-13-31-24(33-23(21)32-15-9-11-30-12-10-15)22-16-5-2-3-8-20(16)35(34-22)14-17-18(25(27,28)29)6-4-7-19(17)26/h2-13H,14H2,1H3,(H,30,31,32,33)
InChIKeyLQEJANIPIWOBGL-UHFFFAOYSA-N
XLogP6.36
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553787) is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is LQEJANIPIWOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O/c1-36-21-13-31-24(33-23(21)32-15-9-11-30-12-10-15)22-16-5-2-3-8-20(16)35(34-22)14-17-18(25(27,28)29)6-4-7-19(17)26/h2-13H,14H2,1H3,(H,30,31,32,33).
What are the key properties of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 510.91 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).