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

C27H28F3N5O3 — CID 155126505

IUPAC(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28F3N5O3/c28-27(29,30)23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)38-22-14-21(33-25(31)34-22)35-12-10-26(11-13-35)15-20(24(36)37)32-16-26/h1-9,14,20,23,32H,10-13,15-16H2,(H,36,37)(H2,31,33,34)/t20-,23?/m0/s1
InChIKeyYEWCHYDZYNYSSW-AJZOCDQUSA-N
MW527.55 g/mol
LogP4.44
Rot. Bonds6

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

(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126505) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126505
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28F3N5O3/c28-27(29,30)23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)38-22-14-21(33-25(31)34-22)35-12-10-26(11-13-35)15-20(24(36)37)32-16-26/h1-9,14,20,23,32H,10-13,15-16H2,(H,36,37)(H2,31,33,34)/t20-,23?/m0/s1
InChIKeyYEWCHYDZYNYSSW-AJZOCDQUSA-N
XLogP4.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126505) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1.
What is the InChIKey of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is YEWCHYDZYNYSSW-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c28-27(29,30)23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)38-22-14-21(33-25(31)34-22)35-12-10-26(11-13-35)15-20(24(36)37)32-16-26/h1-9,14,20,23,32H,10-13,15-16H2,(H,36,37)(H2,31,33,34)/t20-,23?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 527.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).