3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C24H29FN4O2 — CID 69141392

IUPAC3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCCc1ccccc1F)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-3-8-17(9-4-5-10-18-11-6-7-12-20(18)25)19-13-14-26-21(19)15-22(30)23(31)24-27-16-28-29-24/h6-7,11-14,16-17,26H,2-5,8-10,15H2,1H3,(H,27,28,29)
InChIKeyIUOVQUDETNKSNU-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.95
Rot. Bonds13

About 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69141392) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69141392
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCCc1ccccc1F)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-3-8-17(9-4-5-10-18-11-6-7-12-20(18)25)19-13-14-26-21(19)15-22(30)23(31)24-27-16-28-29-24/h6-7,11-14,16-17,26H,2-5,8-10,15H2,1H3,(H,27,28,29)
InChIKeyIUOVQUDETNKSNU-UHFFFAOYSA-N
XLogP4.95
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500079
4-[1-[6-(difluoromethyl)-3-pyridinyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500169
4-[1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156791533
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 155908677
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361
4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610500
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164615075
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164615397
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 164616179
4-[(2-cyano-3-fluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164619708
4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164620922

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69141392) is 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCCC(CCCCc1ccccc1F)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is IUOVQUDETNKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-3-8-17(9-4-5-10-18-11-6-7-12-20(18)25)19-13-14-26-21(19)15-22(30)23(31)24-27-16-28-29-24/h6-7,11-14,16-17,26H,2-5,8-10,15H2,1H3,(H,27,28,29).
What are the key properties of 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 424.52 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).