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

C36H42F3N7O3 — CID 146190860

IUPAC8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4cccc(C(C)C)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C36H42F3N7O3/c1-5-29-35(20-27(41-29)33(47)48)12-15-45(16-13-35)30-19-31(43-34(40)42-30)49-32(36(37,38)39)26-10-9-25(18-28(26)46-14-11-22(4)44-46)24-8-6-7-23(17-24)21(2)3/h6-11,14,17-19,21,27,29,32,41H,5,12-13,15-16,20H2,1-4H3,(H,47,48)(H2,40,42,43)/t27?,29?,32-/m1/s1
InChIKeyIQEFNQSLMDULAG-FRIZYSNZSA-N
MW677.77 g/mol
LogP6.84
Rot. Bonds9

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

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190860) has the molecular formula C36H42F3N7O3 and a molecular weight of 677.77 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190860
Molecular FormulaC36H42F3N7O3
Molecular Weight677.77 g/mol
Exact Mass677.33
IUPAC Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4cccc(C(C)C)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C36H42F3N7O3/c1-5-29-35(20-27(41-29)33(47)48)12-15-45(16-13-35)30-19-31(43-34(40)42-30)49-32(36(37,38)39)26-10-9-25(18-28(26)46-14-11-22(4)44-46)24-8-6-7-23(17-24)21(2)3/h6-11,14,17-19,21,27,29,32,41H,5,12-13,15-16,20H2,1-4H3,(H,47,48)(H2,40,42,43)/t27?,29?,32-/m1/s1
InChIKeyIQEFNQSLMDULAG-FRIZYSNZSA-N
XLogP6.84
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-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-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190860) is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4cccc(C(C)C)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IQEFNQSLMDULAG-FRIZYSNZSA-N. The full InChI is InChI=1S/C36H42F3N7O3/c1-5-29-35(20-27(41-29)33(47)48)12-15-45(16-13-35)30-19-31(43-34(40)42-30)49-32(36(37,38)39)26-10-9-25(18-28(26)46-14-11-22(4)44-46)24-8-6-7-23(17-24)21(2)3/h6-11,14,17-19,21,27,29,32,41H,5,12-13,15-16,20H2,1-4H3,(H,47,48)(H2,40,42,43)/t27?,29?,32-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 677.77 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-ylphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).