2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C25H22ClF3N6O3 — CID 44612308

IUPAC2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCc1ccn(-c2ccc(Cl)cc2[C@H](Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-7-6-16(26)11-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18?,22-/m0/s1
InChIKeyDXXKANYPIGARCL-YSYXNDDBSA-N
MW546.94 g/mol
LogP4.51
Rot. Bonds8

About 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 44612308) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID44612308
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCc1ccn(-c2ccc(Cl)cc2[C@H](Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-7-6-16(26)11-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18?,22-/m0/s1
InChIKeyDXXKANYPIGARCL-YSYXNDDBSA-N
XLogP4.51
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 44612308) is 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Cc1ccn(-c2ccc(Cl)cc2[C@H](Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is DXXKANYPIGARCL-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-7-6-16(26)11-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18?,22-/m0/s1.
What are the key properties of 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 546.94 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 44612308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).