(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C28H30F3N7O5 — CID 155126295

IUPAC(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2ccc(/C=C/C(=O)O)cc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C28H30F3N7O5/c1-16-6-9-38(36-16)20-4-2-17(3-5-23(39)40)12-18(20)24(28(29,30)31)43-22-13-21(34-26(32)35-22)37-10-7-27(8-11-37)14-19(25(41)42)33-15-27/h2-6,9,12-13,19,24,33H,7-8,10-11,14-15H2,1H3,(H,39,40)(H,41,42)(H2,32,34,35)/b5-3+/t19-,24?/m0/s1
InChIKeyMDFDXQFNCQGPAQ-GIHMUIBXSA-N
MW601.59 g/mol
LogP3.37
Rot. Bonds8

About (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126295) has the molecular formula C28H30F3N7O5 and a molecular weight of 601.59 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126295
Molecular FormulaC28H30F3N7O5
Molecular Weight601.59 g/mol
Exact Mass601.23
IUPAC Name(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2ccc(/C=C/C(=O)O)cc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C28H30F3N7O5/c1-16-6-9-38(36-16)20-4-2-17(3-5-23(39)40)12-18(20)24(28(29,30)31)43-22-13-21(34-26(32)35-22)37-10-7-27(8-11-37)14-19(25(41)42)33-15-27/h2-6,9,12-13,19,24,33H,7-8,10-11,14-15H2,1H3,(H,39,40)(H,41,42)(H2,32,34,35)/b5-3+/t19-,24?/m0/s1
InChIKeyMDFDXQFNCQGPAQ-GIHMUIBXSA-N
XLogP3.37
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.59
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-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 (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126295) is (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2ccc(/C=C/C(=O)O)cc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MDFDXQFNCQGPAQ-GIHMUIBXSA-N. The full InChI is InChI=1S/C28H30F3N7O5/c1-16-6-9-38(36-16)20-4-2-17(3-5-23(39)40)12-18(20)24(28(29,30)31)43-22-13-21(34-26(32)35-22)37-10-7-27(8-11-37)14-19(25(41)42)33-15-27/h2-6,9,12-13,19,24,33H,7-8,10-11,14-15H2,1H3,(H,39,40)(H,41,42)(H2,32,34,35)/b5-3+/t19-,24?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 601.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[1-[5-[(E)-2-carboxyethenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).