[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C31H37F4N7O2Si — CID 71205850

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C31H37F4N7O2Si/c1-45(2,3)15-14-44-20-41-13-8-25-27(37-19-38-29(25)41)21-5-10-40(16-21)23-17-42(18-23)22-6-11-39(12-7-22)30(43)24-4-9-36-28(26(24)32)31(33,34)35/h4-5,8-10,13,16,19,22-23H,6-7,11-12,14-15,17-18,20H2,1-3H3
InChIKeyGNZURWLNDABTPE-UHFFFAOYSA-N
MW643.76 g/mol
LogP5.93
Rot. Bonds9

About [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205850) has the molecular formula C31H37F4N7O2Si and a molecular weight of 643.76 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205850
Molecular FormulaC31H37F4N7O2Si
Molecular Weight643.76 g/mol
Exact Mass643.27
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C31H37F4N7O2Si/c1-45(2,3)15-14-44-20-41-13-8-25-27(37-19-38-29(25)41)21-5-10-40(16-21)23-17-42(18-23)22-6-11-39(12-7-22)30(43)24-4-9-36-28(26(24)32)31(33,34)35/h4-5,8-10,13,16,19,22-23H,6-7,11-12,14-15,17-18,20H2,1-3H3
InChIKeyGNZURWLNDABTPE-UHFFFAOYSA-N
XLogP5.93
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-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-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205850) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is GNZURWLNDABTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N7O2Si/c1-45(2,3)15-14-44-20-41-13-8-25-27(37-19-38-29(25)41)21-5-10-40(16-21)23-17-42(18-23)22-6-11-39(12-7-22)30(43)24-4-9-36-28(26(24)32)31(33,34)35/h4-5,8-10,13,16,19,22-23H,6-7,11-12,14-15,17-18,20H2,1-3H3.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 643.76 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).