1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol

C25H32F3N5O4 — CID 123725850

IUPAC1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(OC(F)(F)F)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C25H32F3N5O4/c1-15(2)33-24-21(13-30-33)23(31-17-4-6-35-7-5-17)11-22(32-24)16-8-19(36-14-18(34)12-29-3)10-20(9-16)37-25(26,27)28/h8-11,13,15,17-18,29,34H,4-7,12,14H2,1-3H3,(H,31,32)
InChIKeyXVNJVKZCCCPWRD-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.13
Rot. Bonds10

About 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol (PubChem CID 123725850) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol
PubChem CID123725850
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(OC(F)(F)F)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C25H32F3N5O4/c1-15(2)33-24-21(13-30-33)23(31-17-4-6-35-7-5-17)11-22(32-24)16-8-19(36-14-18(34)12-29-3)10-20(9-16)37-25(26,27)28/h8-11,13,15,17-18,29,34H,4-7,12,14H2,1-3H3,(H,31,32)
InChIKeyXVNJVKZCCCPWRD-UHFFFAOYSA-N
XLogP4.13
TPSA102.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol (CID 123725850) is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol is CNCC(O)COc1cc(OC(F)(F)F)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol?
The InChIKey is XVNJVKZCCCPWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c1-15(2)33-24-21(13-30-33)23(31-17-4-6-35-7-5-17)11-22(32-24)16-8-19(36-14-18(34)12-29-3)10-20(9-16)37-25(26,27)28/h8-11,13,15,17-18,29,34H,4-7,12,14H2,1-3H3,(H,31,32).
What are the key properties of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol has a molecular weight of 523.56 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-5-(trifluoromethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 123725850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).