1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea

C35H42FN5O2Si — CID 68673515

IUPAC1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
SMILESCN1CCCC[C@@H]1[C@H](NC(=O)Nc1ccc2c(c1)c(C#Cc1cccc(F)c1)nn2COCC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C35H42FN5O2Si/c1-40-20-9-8-15-33(40)34(27-12-6-5-7-13-27)38-35(42)37-29-17-19-32-30(24-29)31(18-16-26-11-10-14-28(36)23-26)39-41(32)25-43-21-22-44(2,3)4/h5-7,10-14,17,19,23-24,33-34H,8-9,15,20-22,25H2,1-4H3,(H2,37,38,42)/t33-,34-/m1/s1
InChIKeyLDMDGTKSVOCCDA-KKLWWLSJSA-N
MW611.84 g/mol
LogP7.23
Rot. Bonds9

About 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea

1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea (PubChem CID 68673515) has the molecular formula C35H42FN5O2Si and a molecular weight of 611.84 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
PubChem CID68673515
Molecular FormulaC35H42FN5O2Si
Molecular Weight611.84 g/mol
Exact Mass611.31
IUPAC Name1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
SMILESCN1CCCC[C@@H]1[C@H](NC(=O)Nc1ccc2c(c1)c(C#Cc1cccc(F)c1)nn2COCC[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C35H42FN5O2Si/c1-40-20-9-8-15-33(40)34(27-12-6-5-7-13-27)38-35(42)37-29-17-19-32-30(24-29)31(18-16-26-11-10-14-28(36)23-26)39-41(32)25-43-21-22-44(2,3)4/h5-7,10-14,17,19,23-24,33-34H,8-9,15,20-22,25H2,1-4H3,(H2,37,38,42)/t33-,34-/m1/s1
InChIKeyLDMDGTKSVOCCDA-KKLWWLSJSA-N
XLogP7.23
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea (CID 68673515) is 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea is CN1CCCC[C@@H]1[C@H](NC(=O)Nc1ccc2c(c1)c(C#Cc1cccc(F)c1)nn2COCC[Si](C)(C)C)c1ccccc1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The InChIKey is LDMDGTKSVOCCDA-KKLWWLSJSA-N. The full InChI is InChI=1S/C35H42FN5O2Si/c1-40-20-9-8-15-33(40)34(27-12-6-5-7-13-27)38-35(42)37-29-17-19-32-30(24-29)31(18-16-26-11-10-14-28(36)23-26)39-41(32)25-43-21-22-44(2,3)4/h5-7,10-14,17,19,23-24,33-34H,8-9,15,20-22,25H2,1-4H3,(H2,37,38,42)/t33-,34-/m1/s1.
What are the key properties of 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea has a molecular weight of 611.84 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea is sourced from PubChem (CID 68673515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).