7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

C23H19F2N5O2S — CID 135333410

IUPAC7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(F)COC3)s2)ncn1
InChIInChI=1S/C23H19F2N5O2S/c1-31-18-3-2-16(24)22-15(18)8-14(10-26)30(22)7-6-27-21-9-17(28-13-29-21)19-4-5-20(33-19)23(25)11-32-12-23/h2-5,8-9,13H,6-7,11-12H2,1H3,(H,27,28,29)
InChIKeyLPPJZKWNSTUMQA-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.49
Rot. Bonds7

About 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (PubChem CID 135333410) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
PubChem CID135333410
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(F)COC3)s2)ncn1
InChIInChI=1S/C23H19F2N5O2S/c1-31-18-3-2-16(24)22-15(18)8-14(10-26)30(22)7-6-27-21-9-17(28-13-29-21)19-4-5-20(33-19)23(25)11-32-12-23/h2-5,8-9,13H,6-7,11-12H2,1H3,(H,27,28,29)
InChIKeyLPPJZKWNSTUMQA-UHFFFAOYSA-N
XLogP4.49
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile with MolForge

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Related Compounds

6-Methoxy-5-[(4-{[6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidin-4-Yl]amino}piperidin-1-Yl)methyl]-1h-Indole-2-Carbonitrile
CID 90405035
6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 90453190
6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636626
2-[2-Cyano-6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 117636629
1-(2-Hydroxyethyl)-6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636630
US12011444, Example 823
CID 135333064
US12011444, Example 995
CID 135333077
US12011444, Example 1044
CID 135333093
US12011444, Example 806
CID 135333111
US12011444, Example 829
CID 135333117
US12011444, Example 968
CID 135333144
US12011444, Example 707
CID 135333146

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The IUPAC name of 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (CID 135333410) is 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(F)COC3)s2)ncn1.
What is the InChIKey of 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The InChIKey is LPPJZKWNSTUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c1-31-18-3-2-16(24)22-15(18)8-14(10-26)30(22)7-6-27-21-9-17(28-13-29-21)19-4-5-20(33-19)23(25)11-32-12-23/h2-5,8-9,13H,6-7,11-12H2,1H3,(H,27,28,29).
What are the key properties of 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile has a molecular weight of 467.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[2-[[6-[5-(3-fluorooxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 135333410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).