1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol

C21H20F3N7O — CID 121357943

IUPAC1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(O)C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C21H20F3N7O/c1-30-11-15(7-27-30)13-4-3-5-14(6-13)19-25-9-17(16-8-28-31(2)12-16)20(29-19)26-10-18(32)21(22,23)24/h3-9,11-12,18,32H,10H2,1-2H3,(H,25,26,29)
InChIKeyACAPLENTFKTEMU-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.28
Rot. Bonds6

About 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol

1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 121357943) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID121357943
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(O)C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C21H20F3N7O/c1-30-11-15(7-27-30)13-4-3-5-14(6-13)19-25-9-17(16-8-28-31(2)12-16)20(29-19)26-10-18(32)21(22,23)24/h3-9,11-12,18,32H,10H2,1-2H3,(H,25,26,29)
InChIKeyACAPLENTFKTEMU-UHFFFAOYSA-N
XLogP3.28
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol (CID 121357943) is 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(O)C(F)(F)F)n3)c2)cn1.
What is the InChIKey of 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is ACAPLENTFKTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-30-11-15(7-27-30)13-4-3-5-14(6-13)19-25-9-17(16-8-28-31(2)12-16)20(29-19)26-10-18(32)21(22,23)24/h3-9,11-12,18,32H,10H2,1-2H3,(H,25,26,29).
What are the key properties of 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol?
1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 443.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 121357943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).