2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide

C12H9F3N4O2 — CID 174684607

IUPAC2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cc(F)c(F)cc2F)[nH]c1N(N)C=O
InChIInChI=1S/C12H9F3N4O2/c13-7-3-9(15)8(14)1-5(7)10-2-6(11(16)21)12(18-10)19(17)4-20/h1-4,18H,17H2,(H2,16,21)
InChIKeyBLHQOQZYVHFMFU-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.03
Rot. Bonds4

About 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide

2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 174684607) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID174684607
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cc(F)c(F)cc2F)[nH]c1N(N)C=O
InChIInChI=1S/C12H9F3N4O2/c13-7-3-9(15)8(14)1-5(7)10-2-6(11(16)21)12(18-10)19(17)4-20/h1-4,18H,17H2,(H2,16,21)
InChIKeyBLHQOQZYVHFMFU-UHFFFAOYSA-N
XLogP1.03
TPSA105.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide (CID 174684607) is 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2cc(F)c(F)cc2F)[nH]c1N(N)C=O.
What is the InChIKey of 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is BLHQOQZYVHFMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-7-3-9(15)8(14)1-5(7)10-2-6(11(16)21)12(18-10)19(17)4-20/h1-4,18H,17H2,(H2,16,21).
What are the key properties of 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide?
2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 298.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(formyl)amino]-5-(2,4,5-trifluorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 174684607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).