3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid

C25H21F3N6O3 — CID 162599912

IUPAC3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1ccc(-c2cc(OC(c3ccccc3-c3cnn(C)c3)C(F)(F)F)nc(N)n2)cc1)C(=O)O
InChIInChI=1S/C25H21F3N6O3/c1-34-13-16(12-31-34)17-4-2-3-5-18(17)22(25(26,27)28)37-21-11-20(32-24(30)33-21)15-8-6-14(7-9-15)10-19(29)23(35)36/h2-9,11-13,22,29H,10H2,1H3,(H,35,36)(H2,30,32,33)/b29-19-
InChIKeyNTCAAFWITBQDAQ-CEUNXORHSA-N
MW510.48 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid

3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid (PubChem CID 162599912) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid
PubChem CID162599912
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Name3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid
SMILES[H]/N=C(/Cc1ccc(-c2cc(OC(c3ccccc3-c3cnn(C)c3)C(F)(F)F)nc(N)n2)cc1)C(=O)O
InChIInChI=1S/C25H21F3N6O3/c1-34-13-16(12-31-34)17-4-2-3-5-18(17)22(25(26,27)28)37-21-11-20(32-24(30)33-21)15-8-6-14(7-9-15)10-19(29)23(35)36/h2-9,11-13,22,29H,10H2,1H3,(H,35,36)(H2,30,32,33)/b29-19-
InChIKeyNTCAAFWITBQDAQ-CEUNXORHSA-N
XLogP4.46
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid?
The IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid (CID 162599912) is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid.
What is the SMILES notation for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid?
The canonical SMILES for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid is [H]/N=C(/Cc1ccc(-c2cc(OC(c3ccccc3-c3cnn(C)c3)C(F)(F)F)nc(N)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid?
The InChIKey is NTCAAFWITBQDAQ-CEUNXORHSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-34-13-16(12-31-34)17-4-2-3-5-18(17)22(25(26,27)28)37-21-11-20(32-24(30)33-21)15-8-6-14(7-9-15)10-19(29)23(35)36/h2-9,11-13,22,29H,10H2,1H3,(H,35,36)(H2,30,32,33)/b29-19-.
What are the key properties of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid?
3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid has a molecular weight of 510.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-iminopropanoic acid is sourced from PubChem (CID 162599912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).