3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

C21H16F3N5O3 — CID 142847224

IUPAC3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESC=NCc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C21H16F3N5O3/c1-25-11-12-2-5-14(6-3-12)28-15-7-4-13(21(22,23)24)10-16(15)29-19(30)17-18(20(31)32)27-9-8-26-17/h2-10,28H,1,11H2,(H,29,30)(H,31,32)
InChIKeyNVWOJCPPXBILHI-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.39
Rot. Bonds7

About 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 142847224) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID142847224
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESC=NCc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2nccnc2C(=O)O)cc1
InChIInChI=1S/C21H16F3N5O3/c1-25-11-12-2-5-14(6-3-12)28-15-7-4-13(21(22,23)24)10-16(15)29-19(30)17-18(20(31)32)27-9-8-26-17/h2-10,28H,1,11H2,(H,29,30)(H,31,32)
InChIKeyNVWOJCPPXBILHI-UHFFFAOYSA-N
XLogP4.39
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 2811387
[4-[2-[(2,3,4,5-tetrabromo-6-sulfobenzoyl)amino]-4-(trifluoromethyl)anilino]phenyl]methylazanium chloride
CID 87948716
3-fluoro-N-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 174638461
3-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 23633123
3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681877
3-chloro-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 122535159
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
3-[(5-carboxy-2-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270981
3-[(5-carboxy-2-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53271000
3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylate
CID 6989867
3-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 104742636
2-anilino-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 134849172

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (CID 142847224) is 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is C=NCc1ccc(Nc2ccc(C(F)(F)F)cc2NC(=O)c2nccnc2C(=O)O)cc1.
What is the InChIKey of 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is NVWOJCPPXBILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-25-11-12-2-5-14(6-3-12)28-15-7-4-13(21(22,23)24)10-16(15)29-19(30)17-18(20(31)32)27-9-8-26-17/h2-10,28H,1,11H2,(H,29,30)(H,31,32).
What are the key properties of 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 443.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(methylideneamino)methyl]anilino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 142847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).