N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide

C26H31Cl2F3N4O3Si — CID 90005813

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C26H31Cl2F3N4O3Si/c1-7-10-34-14-18(21(36)26(29,30)31)17-13-16(8-9-19(17)34)35(11-12-38-39(5,6)25(2,3)4)24(37)20-22(27)32-15-33-23(20)28/h8-9,13-15H,7,10-12H2,1-6H3
InChIKeyOHMOYBSHKMVXAA-UHFFFAOYSA-N
MW603.55 g/mol
LogP7.56
Rot. Bonds9

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide (PubChem CID 90005813) has the molecular formula C26H31Cl2F3N4O3Si and a molecular weight of 603.55 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
PubChem CID90005813
Molecular FormulaC26H31Cl2F3N4O3Si
Molecular Weight603.55 g/mol
Exact Mass602.15
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C26H31Cl2F3N4O3Si/c1-7-10-34-14-18(21(36)26(29,30)31)17-13-16(8-9-19(17)34)35(11-12-38-39(5,6)25(2,3)4)24(37)20-22(27)32-15-33-23(20)28/h8-9,13-15H,7,10-12H2,1-6H3
InChIKeyOHMOYBSHKMVXAA-UHFFFAOYSA-N
XLogP7.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide (CID 90005813) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide is CCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc21.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is OHMOYBSHKMVXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2F3N4O3Si/c1-7-10-34-14-18(21(36)26(29,30)31)17-13-16(8-9-19(17)34)35(11-12-38-39(5,6)25(2,3)4)24(37)20-22(27)32-15-33-23(20)28/h8-9,13-15H,7,10-12H2,1-6H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 603.55 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90005813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).