1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H18ClF3N8O — CID 164520935

IUPAC1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ncc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)cc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N8O/c1-10-17-19(27)29-9-30-20(17)33(31-10)11(2)18-14-5-4-12(23)6-16(14)34(32-18)13-7-15(22(24,25)26)21(35-3)28-8-13/h4-9,11H,1-3H3,(H2,27,29,30)
InChIKeyHAVGWIUXTQVVDZ-UHFFFAOYSA-N
MW502.89 g/mol
LogP4.74
Rot. Bonds4

About 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520935) has the molecular formula C22H18ClF3N8O and a molecular weight of 502.89 g/mol. Its IUPAC name is 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520935
Molecular FormulaC22H18ClF3N8O
Molecular Weight502.89 g/mol
Exact Mass502.12
IUPAC Name1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ncc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)cc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N8O/c1-10-17-19(27)29-9-30-20(17)33(31-10)11(2)18-14-5-4-12(23)6-16(14)34(32-18)13-7-15(22(24,25)26)21(35-3)28-8-13/h4-9,11H,1-3H3,(H2,27,29,30)
InChIKeyHAVGWIUXTQVVDZ-UHFFFAOYSA-N
XLogP4.74
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164520935) is 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ncc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)cc1C(F)(F)F.
What is the InChIKey of 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HAVGWIUXTQVVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O/c1-10-17-19(27)29-9-30-20(17)33(31-10)11(2)18-14-5-4-12(23)6-16(14)34(32-18)13-7-15(22(24,25)26)21(35-3)28-8-13/h4-9,11H,1-3H3,(H2,27,29,30).
What are the key properties of 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 502.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).