(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C52H39F3N14OS — CID 137387253

IUPAC(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCC(Cc1cc2cc(-c3nccs3)[nH]c2cc1-c1nccc(Nc2ccc(-c3cn[nH]c3)c(F)c2)n1)n1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C52H39F3N14OS/c1-29(16-33-17-34-18-43(50-58-14-15-71-50)65-42(34)22-40(33)49-57-13-11-47(67-49)64-38-8-9-39(41(53)21-38)36-25-61-62-26-36)69-44-20-32(3-2-31(44)19-45(69)51(70)68-27-52(54,55)28-68)48-56-12-10-46(66-48)63-37-6-4-30(5-7-37)35-23-59-60-24-35/h2-15,17-26,29,65H,16,27-28H2,1H3,(H,59,60)(H,61,62)(H,56,63,66)(H,57,64,67)
InChIKeyWHDKYGTVRBYLPH-UHFFFAOYSA-N
MW965.04 g/mol
LogP11.46
Rot. Bonds13

About (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387253) has the molecular formula C52H39F3N14OS and a molecular weight of 965.04 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387253
Molecular FormulaC52H39F3N14OS
Molecular Weight965.04 g/mol
Exact Mass964.31
IUPAC Name(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCC(Cc1cc2cc(-c3nccs3)[nH]c2cc1-c1nccc(Nc2ccc(-c3cn[nH]c3)c(F)c2)n1)n1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C52H39F3N14OS/c1-29(16-33-17-34-18-43(50-58-14-15-71-50)65-42(34)22-40(33)49-57-13-11-47(67-49)64-38-8-9-39(41(53)21-38)36-25-61-62-26-36)69-44-20-32(3-2-31(44)19-45(69)51(70)68-27-52(54,55)28-68)48-56-12-10-46(66-48)63-37-6-4-30(5-7-37)35-23-59-60-24-35/h2-15,17-26,29,65H,16,27-28H2,1H3,(H,59,60)(H,61,62)(H,56,63,66)(H,57,64,67)
InChIKeyWHDKYGTVRBYLPH-UHFFFAOYSA-N
XLogP11.46
TPSA186.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.04
LogP ≤ 511.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387253) is (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is CC(Cc1cc2cc(-c3nccs3)[nH]c2cc1-c1nccc(Nc2ccc(-c3cn[nH]c3)c(F)c2)n1)n1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is WHDKYGTVRBYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F3N14OS/c1-29(16-33-17-34-18-43(50-58-14-15-71-50)65-42(34)22-40(33)49-57-13-11-47(67-49)64-38-8-9-39(41(53)21-38)36-25-61-62-26-36)69-44-20-32(3-2-31(44)19-45(69)51(70)68-27-52(54,55)28-68)48-56-12-10-46(66-48)63-37-6-4-30(5-7-37)35-23-59-60-24-35/h2-15,17-26,29,65H,16,27-28H2,1H3,(H,59,60)(H,61,62)(H,56,63,66)(H,57,64,67).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 965.04 g/mol, XLogP of 11.46, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[1-[1-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propan-2-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).