(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone

C29H24F2N8O — CID 139465599

IUPAC(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1ccc2nc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c21
InChIInChI=1S/C29H24F2N8O/c1-37-10-9-22-25(37)27(34-21-7-5-17(6-8-21)20-13-32-33-14-20)36-26(35-22)19-4-3-18-11-24(38(2)23(18)12-19)28(40)39-15-29(30,31)16-39/h3-14H,15-16H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyDQCBFZVGFBOIMM-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.35
Rot. Bonds5

About (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 139465599) has the molecular formula C29H24F2N8O and a molecular weight of 538.56 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID139465599
Molecular FormulaC29H24F2N8O
Molecular Weight538.56 g/mol
Exact Mass538.20
IUPAC Name(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1ccc2nc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c21
InChIInChI=1S/C29H24F2N8O/c1-37-10-9-22-25(37)27(34-21-7-5-17(6-8-21)20-13-32-33-14-20)36-26(35-22)19-4-3-18-11-24(38(2)23(18)12-19)28(40)39-15-29(30,31)16-39/h3-14H,15-16H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyDQCBFZVGFBOIMM-UHFFFAOYSA-N
XLogP5.35
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone (CID 139465599) is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone is Cn1ccc2nc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is DQCBFZVGFBOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O/c1-37-10-9-22-25(37)27(34-21-7-5-17(6-8-21)20-13-32-33-14-20)36-26(35-22)19-4-3-18-11-24(38(2)23(18)12-19)28(40)39-15-29(30,31)16-39/h3-14H,15-16H2,1-2H3,(H,32,33)(H,34,35,36).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 538.56 g/mol, XLogP of 5.35, 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-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 139465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).