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

C27H28F4N6O2 — CID 134400977

IUPAC(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(N[C@H](c2ccccc2-c2cccc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28F4N6O2/c28-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23(27(29,30)31)34-21-13-22(36-25(32)35-21)37-10-8-26(9-11-37)14-20(24(38)39)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,38,39)(H3,32,34,35,36)/t20-,23+/m0/s1
InChIKeyKBQCXHPRYIYDHH-NZQKXSOJSA-N
MW544.55 g/mol
LogP4.61
Rot. Bonds6

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

(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 134400977) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID134400977
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(N[C@H](c2ccccc2-c2cccc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28F4N6O2/c28-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23(27(29,30)31)34-21-13-22(36-25(32)35-21)37-10-8-26(9-11-37)14-20(24(38)39)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,38,39)(H3,32,34,35,36)/t20-,23+/m0/s1
InChIKeyKBQCXHPRYIYDHH-NZQKXSOJSA-N
XLogP4.61
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]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 (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 134400977) is (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(N[C@H](c2ccccc2-c2cccc(F)c2)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-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KBQCXHPRYIYDHH-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c28-17-5-3-4-16(12-17)18-6-1-2-7-19(18)23(27(29,30)31)34-21-13-22(36-25(32)35-21)37-10-8-26(9-11-37)14-20(24(38)39)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,38,39)(H3,32,34,35,36)/t20-,23+/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 544.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 134400977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).