1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

C25H22F4N4O4 — CID 129282286

IUPAC1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21COC1
InChIInChI=1S/C25H22F4N4O4/c1-32(6-7-34)22(35)15-2-4-19-21(8-15)33(12-24(19)13-36-14-24)23-30-10-16(11-31-23)18-9-17(3-5-20(18)26)37-25(27,28)29/h2-5,8-11,34H,6-7,12-14H2,1H3
InChIKeyIVKOYCCEXATVCK-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.67
Rot. Bonds6

About 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (PubChem CID 129282286) has the molecular formula C25H22F4N4O4 and a molecular weight of 518.47 g/mol. Its IUPAC name is 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
PubChem CID129282286
Molecular FormulaC25H22F4N4O4
Molecular Weight518.47 g/mol
Exact Mass518.16
IUPAC Name1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cc(OC(F)(F)F)ccc3F)cn1)CC21COC1
InChIInChI=1S/C25H22F4N4O4/c1-32(6-7-34)22(35)15-2-4-19-21(8-15)33(12-24(19)13-36-14-24)23-30-10-16(11-31-23)18-9-17(3-5-20(18)26)37-25(27,28)29/h2-5,8-11,34H,6-7,12-14H2,1H3
InChIKeyIVKOYCCEXATVCK-UHFFFAOYSA-N
XLogP3.67
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The IUPAC name of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (CID 129282286) is 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.
What is the SMILES notation for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The canonical SMILES for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is CN(CCO)C(=O)c1ccc2c(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]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The InChIKey is IVKOYCCEXATVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O4/c1-32(6-7-34)22(35)15-2-4-19-21(8-15)33(12-24(19)13-36-14-24)23-30-10-16(11-31-23)18-9-17(3-5-20(18)26)37-25(27,28)29/h2-5,8-11,34H,6-7,12-14H2,1H3.
What are the key properties of 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is sourced from PubChem (CID 129282286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).