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

C55H40F2N14OS — CID 137387573

IUPAC(3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone
SMILESCn1c(-c2nccs2)cc2c(Cn3c(C(=O)N4CC(F)(F)C4)cc4ccc(-c5nc(Nc6ccc(-c7cn[nH]c7)cc6)c6ccccc6n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C55H40F2N14OS/c1-69-46-23-36(50-58-17-16-49(67-50)64-40-12-8-32(9-13-40)38-25-60-61-26-38)20-37(43(46)24-47(69)53-59-18-19-73-53)29-71-45-22-35(7-6-34(45)21-48(71)54(72)70-30-55(56,57)31-70)51-66-44-5-3-2-4-42(44)52(68-51)65-41-14-10-33(11-15-41)39-27-62-63-28-39/h2-28H,29-31H2,1H3,(H,60,61)(H,62,63)(H,58,64,67)(H,65,66,68)
InChIKeyIAIKOHCXHQOYED-UHFFFAOYSA-N
MW983.09 g/mol
LogP11.73
Rot. Bonds12

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

(3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone (PubChem CID 137387573) has the molecular formula C55H40F2N14OS and a molecular weight of 983.09 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone
PubChem CID137387573
Molecular FormulaC55H40F2N14OS
Molecular Weight983.09 g/mol
Exact Mass982.32
IUPAC Name(3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone
SMILESCn1c(-c2nccs2)cc2c(Cn3c(C(=O)N4CC(F)(F)C4)cc4ccc(-c5nc(Nc6ccc(-c7cn[nH]c7)cc6)c6ccccc6n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C55H40F2N14OS/c1-69-46-23-36(50-58-17-16-49(67-50)64-40-12-8-32(9-13-40)38-25-60-61-26-38)20-37(43(46)24-47(69)53-59-18-19-73-53)29-71-45-22-35(7-6-34(45)21-48(71)54(72)70-30-55(56,57)31-70)51-66-44-5-3-2-4-42(44)52(68-51)65-41-14-10-33(11-15-41)39-27-62-63-28-39/h2-28H,29-31H2,1H3,(H,60,61)(H,62,63)(H,58,64,67)(H,65,66,68)
InChIKeyIAIKOHCXHQOYED-UHFFFAOYSA-N
XLogP11.73
TPSA176.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone (CID 137387573) is (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone is Cn1c(-c2nccs2)cc2c(Cn3c(C(=O)N4CC(F)(F)C4)cc4ccc(-c5nc(Nc6ccc(-c7cn[nH]c7)cc6)c6ccccc6n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone?
The InChIKey is IAIKOHCXHQOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F2N14OS/c1-69-46-23-36(50-58-17-16-49(67-50)64-40-12-8-32(9-13-40)38-25-60-61-26-38)20-37(43(46)24-47(69)53-59-18-19-73-53)29-71-45-22-35(7-6-34(45)21-48(71)54(72)70-30-55(56,57)31-70)51-66-44-5-3-2-4-42(44)52(68-51)65-41-14-10-33(11-15-41)39-27-62-63-28-39/h2-28H,29-31H2,1H3,(H,60,61)(H,62,63)(H,58,64,67)(H,65,66,68).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone has a molecular weight of 983.09 g/mol, XLogP of 11.73, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[1-[[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)indol-4-yl]methyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).