1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol

C24H37FN4O3 — CID 91235586

IUPAC1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
SMILESCC(C)NCc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C24H37FN4O3/c1-17(2)26-16-19-15-22(30)29(24(19)31)10-6-9-27-11-13-28(14-12-27)21-8-5-7-20(25)23(21)32-18(3)4/h5,7-8,15,17-18,26,30-31H,6,9-14,16H2,1-4H3
InChIKeyPUVSWDCTFLMFHP-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.54
Rot. Bonds10

About 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol

1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol (PubChem CID 91235586) has the molecular formula C24H37FN4O3 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
PubChem CID91235586
Molecular FormulaC24H37FN4O3
Molecular Weight448.58 g/mol
Exact Mass448.28
IUPAC Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
SMILESCC(C)NCc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C24H37FN4O3/c1-17(2)26-16-19-15-22(30)29(24(19)31)10-6-9-27-11-13-28(14-12-27)21-8-5-7-20(25)23(21)32-18(3)4/h5,7-8,15,17-18,26,30-31H,6,9-14,16H2,1-4H3
InChIKeyPUVSWDCTFLMFHP-UHFFFAOYSA-N
XLogP3.54
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol (CID 91235586) is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol is CC(C)NCc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O.
What is the InChIKey of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?
The InChIKey is PUVSWDCTFLMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN4O3/c1-17(2)26-16-19-15-22(30)29(24(19)31)10-6-9-27-11-13-28(14-12-27)21-8-5-7-20(25)23(21)32-18(3)4/h5,7-8,15,17-18,26,30-31H,6,9-14,16H2,1-4H3.
What are the key properties of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?
1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol has a molecular weight of 448.58 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91235586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).