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

C28H21F2N7O2 — CID 137387557

IUPAC(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc21
InChIInChI=1S/C28H21F2N7O2/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)25-34-21-8-9-39-24(21)26(35-25)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyOUZLFBJCOYRWFU-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.61
Rot. Bonds5

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

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387557) has the molecular formula C28H21F2N7O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387557
Molecular FormulaC28H21F2N7O2
Molecular Weight525.52 g/mol
Exact Mass525.17
IUPAC Name(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc21
InChIInChI=1S/C28H21F2N7O2/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)25-34-21-8-9-39-24(21)26(35-25)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyOUZLFBJCOYRWFU-UHFFFAOYSA-N
XLogP5.61
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387557) is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is OUZLFBJCOYRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N7O2/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)25-34-21-8-9-39-24(21)26(35-25)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 525.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).