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

C26H27ClF3N5O3 — CID 154957142

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

2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid (PubChem CID 154957142) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid
• PubChem CID: 154957142
• Molecular Formula: C26H27ClF3N5O3
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid
• SMILES: Cc1ccn(-c2cc(Cl)ccc2C(Oc2ncc(C3=CCC(CC(N)C(=O)O)CC3)cc2N)C(F)(F)F)n1
• InChI: InChI=1S/C26H27ClF3N5O3/c1-14-8-9-35(34-14)22-12-18(27)6-7-19(22)23(26(28,29)30)38-24-20(31)11-17(13-33-24)16-4-2-15(3-5-16)10-21(32)25(36)37/h4,6-9,11-13,15,21,23H,2-3,5,10,31-32H2,1H3,(H,36,37)
• InChIKey: YBUCYGNMKZNIPP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 129.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid (CID 154957142) is 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2C(Oc2ncc(C3=CCC(CC(N)C(=O)O)CC3)cc2N)C(F)(F)F)n1.

What is the InChIKey of 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid?

The InChIKey is YBUCYGNMKZNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-14-8-9-35(34-14)22-12-18(27)6-7-19(22)23(26(28,29)30)38-24-20(31)11-17(13-33-24)16-4-2-15(3-5-16)10-21(32)25(36)37/h4,6-9,11-13,15,21,23H,2-3,5,10,31-32H2,1H3,(H,36,37).

What are the key properties of 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid?

2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 549.98 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[5-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-3-pyridinyl]cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 154957142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).