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

C27H27ClF3N5O3 — CID 146191193

IUPAC(1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(O[C@@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc([C@H]2N[C@H](C(=O)O)CC23CCNCC3)n1
InChIInChI=1S/C27H27ClF3N5O3/c28-16-6-7-17(18(12-16)15-4-2-1-3-5-15)23(27(29,30)31)39-21-13-19(35-25(32)36-21)22-26(8-10-33-11-9-26)14-20(34-22)24(37)38/h1-7,12-13,20,22-23,33-34H,8-11,14H2,(H,37,38)(H2,32,35,36)/t20-,22+,23-/m0/s1
InChIKeyGTSYJKRYWBKUSI-WWNPGLIZSA-N
MW561.99 g/mol
LogP4.92
Rot. Bonds6

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

(1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191193) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191193
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC Name(1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(O[C@@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc([C@H]2N[C@H](C(=O)O)CC23CCNCC3)n1
InChIInChI=1S/C27H27ClF3N5O3/c28-16-6-7-17(18(12-16)15-4-2-1-3-5-15)23(27(29,30)31)39-21-13-19(35-25(32)36-21)22-26(8-10-33-11-9-26)14-20(34-22)24(37)38/h1-7,12-13,20,22-23,33-34H,8-11,14H2,(H,37,38)(H2,32,35,36)/t20-,22+,23-/m0/s1
InChIKeyGTSYJKRYWBKUSI-WWNPGLIZSA-N
XLogP4.92
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.99
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]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 (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191193) is (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(O[C@@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc([C@H]2N[C@H](C(=O)O)CC23CCNCC3)n1.
What is the InChIKey of (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GTSYJKRYWBKUSI-WWNPGLIZSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c28-16-6-7-17(18(12-16)15-4-2-1-3-5-15)23(27(29,30)31)39-21-13-19(35-25(32)36-21)22-26(8-10-33-11-9-26)14-20(34-22)24(37)38/h1-7,12-13,20,22-23,33-34H,8-11,14H2,(H,37,38)(H2,32,35,36)/t20-,22+,23-/m0/s1.
What are the key properties of (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 561.99 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-[2-amino-6-[(1S)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).