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

C30H36F4N8O2Si — CID 71205912

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C30H36F4N8O2Si/c1-45(2,3)13-12-44-19-40-11-7-24-26(36-18-37-28(24)40)20-14-38-42(15-20)22-16-41(17-22)21-5-9-39(10-6-21)29(43)23-4-8-35-27(25(23)31)30(32,33)34/h4,7-8,11,14-15,18,21-22H,5-6,9-10,12-13,16-17,19H2,1-3H3
InChIKeyMVCIEXMFNJMTCF-UHFFFAOYSA-N
MW644.75 g/mol
LogP5.32
Rot. Bonds9

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

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205912) has the molecular formula C30H36F4N8O2Si and a molecular weight of 644.75 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205912
Molecular FormulaC30H36F4N8O2Si
Molecular Weight644.75 g/mol
Exact Mass644.27
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
InChIInChI=1S/C30H36F4N8O2Si/c1-45(2,3)13-12-44-19-40-11-7-24-26(36-18-37-28(24)40)20-14-38-42(15-20)22-16-41(17-22)21-5-9-39(10-6-21)29(43)23-4-8-35-27(25(23)31)30(32,33)34/h4,7-8,11,14-15,18,21-22H,5-6,9-10,12-13,16-17,19H2,1-3H3
InChIKeyMVCIEXMFNJMTCF-UHFFFAOYSA-N
XLogP5.32
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 55.32
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 [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205912) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(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-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is MVCIEXMFNJMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N8O2Si/c1-45(2,3)13-12-44-19-40-11-7-24-26(36-18-37-28(24)40)20-14-38-42(15-20)22-16-41(17-22)21-5-9-39(10-6-21)29(43)23-4-8-35-27(25(23)31)30(32,33)34/h4,7-8,11,14-15,18,21-22H,5-6,9-10,12-13,16-17,19H2,1-3H3.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 644.75 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).