8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C25H28F3N7O3 — CID 155126501

IUPAC8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2ccccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H28F3N7O3/c1-15-6-9-35(33-15)18-5-3-2-4-16(18)21(25(26,27)28)38-20-12-19(31-23(29)32-20)34-10-7-24(8-11-34)13-17(22(36)37)30-14-24/h2-6,9,12,17,21,30H,7-8,10-11,13-14H2,1H3,(H,36,37)(H2,29,31,32)
InChIKeyYCQQZRHRCWRTNA-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.27
Rot. Bonds6

About 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126501) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126501
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2ccccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H28F3N7O3/c1-15-6-9-35(33-15)18-5-3-2-4-16(18)21(25(26,27)28)38-20-12-19(31-23(29)32-20)34-10-7-24(8-11-34)13-17(22(36)37)30-14-24/h2-6,9,12,17,21,30H,7-8,10-11,13-14H2,1H3,(H,36,37)(H2,29,31,32)
InChIKeyYCQQZRHRCWRTNA-UHFFFAOYSA-N
XLogP3.27
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126501) is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2ccccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is YCQQZRHRCWRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-15-6-9-35(33-15)18-5-3-2-4-16(18)21(25(26,27)28)38-20-12-19(31-23(29)32-20)34-10-7-24(8-11-34)13-17(22(36)37)30-14-24/h2-6,9,12,17,21,30H,7-8,10-11,13-14H2,1H3,(H,36,37)(H2,29,31,32).
What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).