(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C27H19F2N7OS — CID 137387240

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CC(F)(F)C1
InChIInChI=1S/C27H19F2N7OS/c28-27(29)13-36(14-27)26(37)22-9-16-1-2-17(10-21(16)33-22)24-34-20-7-8-38-23(20)25(35-24)32-19-5-3-15(4-6-19)18-11-30-31-12-18/h1-12,33H,13-14H2,(H,30,31)(H,32,34,35)
InChIKeyCQBYXTVWMUSADG-UHFFFAOYSA-N
MW527.56 g/mol
LogP6.06
Rot. Bonds5

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

(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387240) has the molecular formula C27H19F2N7OS and a molecular weight of 527.56 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387240
Molecular FormulaC27H19F2N7OS
Molecular Weight527.56 g/mol
Exact Mass527.13
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CC(F)(F)C1
InChIInChI=1S/C27H19F2N7OS/c28-27(29)13-36(14-27)26(37)22-9-16-1-2-17(10-21(16)33-22)24-34-20-7-8-38-23(20)25(35-24)32-19-5-3-15(4-6-19)18-11-30-31-12-18/h1-12,33H,13-14H2,(H,30,31)(H,32,34,35)
InChIKeyCQBYXTVWMUSADG-UHFFFAOYSA-N
XLogP6.06
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387240) is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is CQBYXTVWMUSADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7OS/c28-27(29)13-36(14-27)26(37)22-9-16-1-2-17(10-21(16)33-22)24-34-20-7-8-38-23(20)25(35-24)32-19-5-3-15(4-6-19)18-11-30-31-12-18/h1-12,33H,13-14H2,(H,30,31)(H,32,34,35).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 527.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).