2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H39F3N10O3Si — CID 58431331

IUPAC2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CO)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H39F3N10O3Si/c1-49(2,3)13-12-48-21-43-11-6-25-27(37-20-38-28(25)43)22-15-39-45(16-22)31(7-8-36)18-44(19-31)24-4-9-42(10-5-24)29(47)26-14-23(17-46)40-30(41-26)32(33,34)35/h6,11,14-16,20,24,46H,4-5,7,9-10,12-13,17-19,21H2,1-3H3
InChIKeyFYUQSPVJSDWBQZ-UHFFFAOYSA-N
MW696.81 g/mol
LogP4.14
Rot. Bonds11

About 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431331) has the molecular formula C32H39F3N10O3Si and a molecular weight of 696.81 g/mol. Its IUPAC name is 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431331
Molecular FormulaC32H39F3N10O3Si
Molecular Weight696.81 g/mol
Exact Mass696.29
IUPAC Name2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CO)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H39F3N10O3Si/c1-49(2,3)13-12-48-21-43-11-6-25-27(37-20-38-28(25)43)22-15-39-45(16-22)31(7-8-36)18-44(19-31)24-4-9-42(10-5-24)29(47)26-14-23(17-46)40-30(41-26)32(33,34)35/h6,11,14-16,20,24,46H,4-5,7,9-10,12-13,17-19,21H2,1-3H3
InChIKeyFYUQSPVJSDWBQZ-UHFFFAOYSA-N
XLogP4.14
TPSA151.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

CID 53379339
CID 53379339
CID 53380869
CID 53380869
CID 139344840
CID 139344840
CID 58431357
CID 58431357
CID 58431381
CID 58431381
CID 58431411
CID 58431411
CID 67272963
CID 67272963
CID 67391151
CID 67391151
CID 67391977
CID 67391977
CID 67954236
CID 67954236
CID 67954278
CID 67954278
CID 67954286
CID 67954286

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431331) is 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CO)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.
What is the InChIKey of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is FYUQSPVJSDWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N10O3Si/c1-49(2,3)13-12-48-21-43-11-6-25-27(37-20-38-28(25)43)22-15-39-45(16-22)31(7-8-36)18-44(19-31)24-4-9-42(10-5-24)29(47)26-14-23(17-46)40-30(41-26)32(33,34)35/h6,11,14-16,20,24,46H,4-5,7,9-10,12-13,17-19,21H2,1-3H3.
What are the key properties of 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 696.81 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).