4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide

C17H26FN3O2 — CID 167752880

IUPAC4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESCCCCC(C)C(=O)NCC1(NC(=O)c2cc(F)c[nH]2)CCC1
InChIInChI=1S/C17H26FN3O2/c1-3-4-6-12(2)15(22)20-11-17(7-5-8-17)21-16(23)14-9-13(18)10-19-14/h9-10,12,19H,3-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyZXUALPVOIHUGFD-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.75
Rot. Bonds8

About 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide

4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide (PubChem CID 167752880) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide
PubChem CID167752880
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESCCCCC(C)C(=O)NCC1(NC(=O)c2cc(F)c[nH]2)CCC1
InChIInChI=1S/C17H26FN3O2/c1-3-4-6-12(2)15(22)20-11-17(7-5-8-17)21-16(23)14-9-13(18)10-19-14/h9-10,12,19H,3-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyZXUALPVOIHUGFD-UHFFFAOYSA-N
XLogP2.75
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide (CID 167752880) is 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide is CCCCC(C)C(=O)NCC1(NC(=O)c2cc(F)c[nH]2)CCC1.
What is the InChIKey of 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZXUALPVOIHUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-3-4-6-12(2)15(22)20-11-17(7-5-8-17)21-16(23)14-9-13(18)10-19-14/h9-10,12,19H,3-8,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide?
4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(2-methylhexanoylamino)methyl]cyclobutyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 167752880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).