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

C33H38F4N8O2Si — CID 67391977

IUPAC2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C33H38F4N8O2Si/c1-48(2,3)17-16-47-22-43-14-8-26-28(40-21-41-30(26)43)23-5-15-45(18-23)32(9-10-38)19-44(20-32)24-6-12-42(13-7-24)31(46)25-4-11-39-29(27(25)34)33(35,36)37/h4-5,8,11,14-15,18,21,24H,6-7,9,12-13,16-17,19-20,22H2,1-3H3
InChIKeyKNQNHVSMDXZDAP-UHFFFAOYSA-N
MW682.80 g/mol
LogP5.99
Rot. Bonds10

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

2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391977) has the molecular formula C33H38F4N8O2Si and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391977
Molecular FormulaC33H38F4N8O2Si
Molecular Weight682.80 g/mol
Exact Mass682.28
IUPAC Name2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C33H38F4N8O2Si/c1-48(2,3)17-16-47-22-43-14-8-26-28(40-21-41-30(26)43)23-5-15-45(18-23)32(9-10-38)19-44(20-32)24-6-12-42(13-7-24)31(46)25-4-11-39-29(27(25)34)33(35,36)37/h4-5,8,11,14-15,18,21,24H,6-7,9,12-13,16-17,19-20,22H2,1-3H3
InChIKeyKNQNHVSMDXZDAP-UHFFFAOYSA-N
XLogP5.99
TPSA105.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 67391977) is 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3ccn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21.
What is the InChIKey of 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is KNQNHVSMDXZDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N8O2Si/c1-48(2,3)17-16-47-22-43-14-8-26-28(40-21-41-30(26)43)23-5-15-45(18-23)32(9-10-38)19-44(20-32)24-6-12-42(13-7-24)31(46)25-4-11-39-29(27(25)34)33(35,36)37/h4-5,8,11,14-15,18,21,24H,6-7,9,12-13,16-17,19-20,22H2,1-3H3.
What are the key properties of 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 682.80 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).