4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

C34H45FN8O3Si — CID 177310840

IUPAC4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
SMILESCc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C#N)CC1
InChIInChI=1S/C34H45FN8O3Si/c1-23-32(38-40-42(23)25-14-16-41(22-36)17-15-25)33-27-19-26(11-13-29(27)43(39-33)31-9-7-8-18-44-31)46-30(28-12-10-24(35)20-37-28)21-45-47(5,6)34(2,3)4/h10-13,19-20,25,30-31H,7-9,14-18,21H2,1-6H3/t30-,31?/m1/s1
InChIKeyDDEANJBAYCFJEY-PBBFAOSKSA-N
MW660.87 g/mol
LogP7.10
Rot. Bonds9

About 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (PubChem CID 177310840) has the molecular formula C34H45FN8O3Si and a molecular weight of 660.87 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
PubChem CID177310840
Molecular FormulaC34H45FN8O3Si
Molecular Weight660.87 g/mol
Exact Mass660.34
IUPAC Name4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
SMILESCc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C#N)CC1
InChIInChI=1S/C34H45FN8O3Si/c1-23-32(38-40-42(23)25-14-16-41(22-36)17-15-25)33-27-19-26(11-13-29(27)43(39-33)31-9-7-8-18-44-31)46-30(28-12-10-24(35)20-37-28)21-45-47(5,6)34(2,3)4/h10-13,19-20,25,30-31H,7-9,14-18,21H2,1-6H3/t30-,31?/m1/s1
InChIKeyDDEANJBAYCFJEY-PBBFAOSKSA-N
XLogP7.10
TPSA116.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

US10034861, Example 165
CID 132273284
7-Fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(oxan-4-yloxy)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 142464278
US9725449, Example 10
CID 122694800
US11535611, Example 85
CID 142608441
3-(2-fluoro-5-methoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253650
2-(4-Ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine
CID 134564625
2-(4-Ethoxy-2-fluorophenyl)-7-[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 134576078
1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
CID 134593570
2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137103322
2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137116278
2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137280517
2-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137364891

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The IUPAC name of 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (CID 177310840) is 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is Cc1c(-c2nn(C3CCCCO3)c3ccc(O[C@H](CO[Si](C)(C)C(C)(C)C)c4ccc(F)cn4)cc23)nnn1C1CCN(C#N)CC1.
What is the InChIKey of 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The InChIKey is DDEANJBAYCFJEY-PBBFAOSKSA-N. The full InChI is InChI=1S/C34H45FN8O3Si/c1-23-32(38-40-42(23)25-14-16-41(22-36)17-15-25)33-27-19-26(11-13-29(27)43(39-33)31-9-7-8-18-44-31)46-30(28-12-10-24(35)20-37-28)21-45-47(5,6)34(2,3)4/h10-13,19-20,25,30-31H,7-9,14-18,21H2,1-6H3/t30-,31?/m1/s1.
What are the key properties of 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 660.87 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 177310840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).