1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea

C26H32F3N5O3Si — CID 142352437

IUPAC1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2Cn3c(CO[Si](C)(C)C(C)(C)C)nnc3[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C26H32F3N5O3Si/c1-26(2,3)38(5,6)37-14-21-32-33-24-23(31-25(35)30-16-9-7-15(27)8-10-16)18(13-34(21)24)22-19(28)11-17(36-4)12-20(22)29/h7-12,18,23H,13-14H2,1-6H3,(H2,30,31,35)/t18-,23-/m0/s1
InChIKeyBHEFEVKRDNRGKS-MBSDFSHPSA-N
MW547.65 g/mol
LogP5.89
Rot. Bonds7

About 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea

1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea (PubChem CID 142352437) has the molecular formula C26H32F3N5O3Si and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea
PubChem CID142352437
Molecular FormulaC26H32F3N5O3Si
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2Cn3c(CO[Si](C)(C)C(C)(C)C)nnc3[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C26H32F3N5O3Si/c1-26(2,3)38(5,6)37-14-21-32-33-24-23(31-25(35)30-16-9-7-15(27)8-10-16)18(13-34(21)24)22-19(28)11-17(36-4)12-20(22)29/h7-12,18,23H,13-14H2,1-6H3,(H2,30,31,35)/t18-,23-/m0/s1
InChIKeyBHEFEVKRDNRGKS-MBSDFSHPSA-N
XLogP5.89
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
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 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea (CID 142352437) is 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea is COc1cc(F)c([C@@H]2Cn3c(CO[Si](C)(C)C(C)(C)C)nnc3[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea?
The InChIKey is BHEFEVKRDNRGKS-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H32F3N5O3Si/c1-26(2,3)38(5,6)37-14-21-32-33-24-23(31-25(35)30-16-9-7-15(27)8-10-16)18(13-34(21)24)22-19(28)11-17(36-4)12-20(22)29/h7-12,18,23H,13-14H2,1-6H3,(H2,30,31,35)/t18-,23-/m0/s1.
What are the key properties of 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea?
1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea has a molecular weight of 547.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 142352437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).