N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C14H19F4N5O4 — CID 54756934

IUPACN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cc[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18FN5O2.C2HF3O2/c13-6-10(14)17-4-1-2-9(11(15)19)18-12(20)8-3-5-16-7-8;3-2(4,5)1(6)7/h3,5,7,9,16H,1-2,4,6H2,(H2,14,17)(H2,15,19)(H,18,20);(H,6,7)/t9-;/m0./s1
InChIKeyUXSFOENTIKSNDS-FVGYRXGTSA-N
MW397.33 g/mol
LogP0.34
Rot. Bonds8

About N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 54756934) has the molecular formula C14H19F4N5O4 and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID54756934
Molecular FormulaC14H19F4N5O4
Molecular Weight397.33 g/mol
Exact Mass397.14
IUPAC NameN-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cc[nH]c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18FN5O2.C2HF3O2/c13-6-10(14)17-4-1-2-9(11(15)19)18-12(20)8-3-5-16-7-8;3-2(4,5)1(6)7/h3,5,7,9,16H,1-2,4,6H2,(H2,14,17)(H2,15,19)(H,18,20);(H,6,7)/t9-;/m0./s1
InChIKeyUXSFOENTIKSNDS-FVGYRXGTSA-N
XLogP0.34
TPSA163.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 54756934) is N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H](CCC/N=C(/N)CF)NC(=O)c1cc[nH]c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXSFOENTIKSNDS-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H18FN5O2.C2HF3O2/c13-6-10(14)17-4-1-2-9(11(15)19)18-12(20)8-3-5-16-7-8;3-2(4,5)1(6)7/h3,5,7,9,16H,1-2,4,6H2,(H2,14,17)(H2,15,19)(H,18,20);(H,6,7)/t9-;/m0./s1.
What are the key properties of N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 397.33 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).