1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

C22H15F4N3O3 — CID 129295648

IUPAC1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21COC1
InChIInChI=1S/C22H15F4N3O3/c23-18-4-2-15(32-22(24,25)26)6-16(18)14-7-27-20(28-8-14)29-10-21(11-31-12-21)17-3-1-13(9-30)5-19(17)29/h1-9H,10-12H2
InChIKeyCKOCPNZRNZNXTL-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.41
Rot. Bonds4

About 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (PubChem CID 129295648) has the molecular formula C22H15F4N3O3 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.

Molecular Properties

Compound Name1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
PubChem CID129295648
Molecular FormulaC22H15F4N3O3
Molecular Weight445.37 g/mol
Exact Mass445.10
IUPAC Name1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21COC1
InChIInChI=1S/C22H15F4N3O3/c23-18-4-2-15(32-22(24,25)26)6-16(18)14-7-27-20(28-8-14)29-10-21(11-31-12-21)17-3-1-13(9-30)5-19(17)29/h1-9H,10-12H2
InChIKeyCKOCPNZRNZNXTL-UHFFFAOYSA-N
XLogP4.41
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282286
N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282377
2-[3-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]propan-2-ol
CID 129282330
N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282347
1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde
CID 141487187
[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282314
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl] N-methylcarbamate
CID 129309327
1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid
CID 129282383
[1-[5-(3-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282310
1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
CID 129309447
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfanylspiro[2H-indole-3,1'-cyclopropane]
CID 129309399
1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]
CID 129295447

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The IUPAC name of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (CID 129295648) is 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.
What is the SMILES notation for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The canonical SMILES for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is O=Cc1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21COC1.
What is the InChIKey of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The InChIKey is CKOCPNZRNZNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O3/c23-18-4-2-15(32-22(24,25)26)6-16(18)14-7-27-20(28-8-14)29-10-21(11-31-12-21)17-3-1-13(9-30)5-19(17)29/h1-9H,10-12H2.
What are the key properties of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde has a molecular weight of 445.37 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is sourced from PubChem (CID 129295648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).