5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid

C30H30F6N8O4 — CID 155446236

IUPAC5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(N(N)/C=C(\N)c2cc(C(=O)N3CCOCC3)cc(/C(N)=C/N(N)c3ccc(C(F)(F)F)c(C(=O)O)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C30H30F6N8O4/c1-16-10-18(2-4-21(16)29(31,32)33)43(39)14-23(37)25-11-17(27(45)42-6-8-48-9-7-42)12-26(41-25)24(38)15-44(40)19-3-5-22(30(34,35)36)20(13-19)28(46)47/h2-5,10-15H,6-9,37-40H2,1H3,(H,46,47)/b23-14-,24-15-
InChIKeyJOAMJFIZYWJWSV-YBOYZMIGSA-N
MW680.61 g/mol
LogP3.87
Rot. Bonds8

About 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid

5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 155446236) has the molecular formula C30H30F6N8O4 and a molecular weight of 680.61 g/mol. Its IUPAC name is 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid
PubChem CID155446236
Molecular FormulaC30H30F6N8O4
Molecular Weight680.61 g/mol
Exact Mass680.23
IUPAC Name5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCc1cc(N(N)/C=C(\N)c2cc(C(=O)N3CCOCC3)cc(/C(N)=C/N(N)c3ccc(C(F)(F)F)c(C(=O)O)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C30H30F6N8O4/c1-16-10-18(2-4-21(16)29(31,32)33)43(39)14-23(37)25-11-17(27(45)42-6-8-48-9-7-42)12-26(41-25)24(38)15-44(40)19-3-5-22(30(34,35)36)20(13-19)28(46)47/h2-5,10-15H,6-9,37-40H2,1H3,(H,46,47)/b23-14-,24-15-
InChIKeyJOAMJFIZYWJWSV-YBOYZMIGSA-N
XLogP3.87
TPSA190.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.61
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid (CID 155446236) is 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid is Cc1cc(N(N)/C=C(\N)c2cc(C(=O)N3CCOCC3)cc(/C(N)=C/N(N)c3ccc(C(F)(F)F)c(C(=O)O)c3)n2)ccc1C(F)(F)F.
What is the InChIKey of 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is JOAMJFIZYWJWSV-YBOYZMIGSA-N. The full InChI is InChI=1S/C30H30F6N8O4/c1-16-10-18(2-4-21(16)29(31,32)33)43(39)14-23(37)25-11-17(27(45)42-6-8-48-9-7-42)12-26(41-25)24(38)15-44(40)19-3-5-22(30(34,35)36)20(13-19)28(46)47/h2-5,10-15H,6-9,37-40H2,1H3,(H,46,47)/b23-14-,24-15-.
What are the key properties of 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid?
5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 680.61 g/mol, XLogP of 3.87, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).