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

C25H17F3N6OS — CID 137387749

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1)N1CC(F)(F)C1
InChIInChI=1S/C25H17F3N6OS/c26-19-11-29-22(33-23(19)32-18-5-3-14(4-6-18)17-9-30-31-10-17)16-2-1-15-7-21(36-20(15)8-16)24(35)34-12-25(27,28)13-34/h1-11H,12-13H2,(H,30,31)(H,29,32,33)
InChIKeyBRYSFSWATVBFQD-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.72
Rot. Bonds5

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

(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone (PubChem CID 137387749) has the molecular formula C25H17F3N6OS and a molecular weight of 506.51 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
PubChem CID137387749
Molecular FormulaC25H17F3N6OS
Molecular Weight506.51 g/mol
Exact Mass506.11
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1)N1CC(F)(F)C1
InChIInChI=1S/C25H17F3N6OS/c26-19-11-29-22(33-23(19)32-18-5-3-14(4-6-18)17-9-30-31-10-17)16-2-1-15-7-21(36-20(15)8-16)24(35)34-12-25(27,28)13-34/h1-11H,12-13H2,(H,30,31)(H,29,32,33)
InChIKeyBRYSFSWATVBFQD-UHFFFAOYSA-N
XLogP5.72
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 67390813
CID 67391038
CID 67391038
CID 67391187
CID 67391187
CID 68160552
CID 68160552
CID 121249982
CID 121249982
CID 121414572
CID 121414572
CID 137381648
CID 137381648
CID 137387240
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CID 137387300
CID 137387300

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone (CID 137387749) is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone is O=C(c1cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?
The InChIKey is BRYSFSWATVBFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6OS/c26-19-11-29-22(33-23(19)32-18-5-3-14(4-6-18)17-9-30-31-10-17)16-2-1-15-7-21(36-20(15)8-16)24(35)34-12-25(27,28)13-34/h1-11H,12-13H2,(H,30,31)(H,29,32,33).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone has a molecular weight of 506.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 137387749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).