(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid

C26H27F3N6O3 — CID 118563406

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
SMILESC=C(/C=C\C=C/CC(Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)C(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C26H27F3N6O3/c1-16(19-14-32-35(2)15-19)6-4-3-5-7-22(26(27,28)29)38-23-13-21(33-25(31)34-23)18-10-8-17(9-11-18)12-20(30)24(36)37/h3-6,8-11,13-15,20,22H,1,7,12,30H2,2H3,(H,36,37)(H2,31,33,34)/b5-3-,6-4-/t20-,22?/m0/s1
InChIKeyLPFSPVQEVQWYDH-XJFFPMKZSA-N
MW528.54 g/mol
LogP3.94
Rot. Bonds11

About (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 118563406) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
PubChem CID118563406
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
SMILESC=C(/C=C\C=C/CC(Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)C(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C26H27F3N6O3/c1-16(19-14-32-35(2)15-19)6-4-3-5-7-22(26(27,28)29)38-23-13-21(33-25(31)34-23)18-10-8-17(9-11-18)12-20(30)24(36)37/h3-6,8-11,13-15,20,22H,1,7,12,30H2,2H3,(H,36,37)(H2,31,33,34)/b5-3-,6-4-/t20-,22?/m0/s1
InChIKeyLPFSPVQEVQWYDH-XJFFPMKZSA-N
XLogP3.94
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid (CID 118563406) is (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid is C=C(/C=C\C=C/CC(Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)C(F)(F)F)c1cnn(C)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is LPFSPVQEVQWYDH-XJFFPMKZSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-16(19-14-32-35(2)15-19)6-4-3-5-7-22(26(27,28)29)38-23-13-21(33-25(31)34-23)18-10-8-17(9-11-18)12-20(30)24(36)37/h3-6,8-11,13-15,20,22H,1,7,12,30H2,2H3,(H,36,37)(H2,31,33,34)/b5-3-,6-4-/t20-,22?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 528.54 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[(4Z,6Z)-1,1,1-trifluoro-8-(1-methylpyrazol-4-yl)nona-4,6,8-trien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 118563406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).