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

C22H33FN4O3 — CID 90692423

IUPAC1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
SMILESCNc1c(C)c(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C22H33FN4O3/c1-15(2)30-20-17(23)7-5-8-18(20)26-13-11-25(12-14-26)9-6-10-27-21(28)16(3)19(24-4)22(27)29/h5,7-8,15,24,28-29H,6,9-14H2,1-4H3
InChIKeyGEQWCLJNDQPDOQ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.39
Rot. Bonds8

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

1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (PubChem CID 90692423) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
PubChem CID90692423
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
SMILESCNc1c(C)c(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C22H33FN4O3/c1-15(2)30-20-17(23)7-5-8-18(20)26-13-11-25(12-14-26)9-6-10-27-21(28)16(3)19(24-4)22(27)29/h5,7-8,15,24,28-29H,6,9-14H2,1-4H3
InChIKeyGEQWCLJNDQPDOQ-UHFFFAOYSA-N
XLogP3.39
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.39
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-methyl-4-(methylamino)pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (CID 90692423) is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol is CNc1c(C)c(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-methyl-4-(methylamino)pyrrole-2,5-diol?
The InChIKey is GEQWCLJNDQPDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-15(2)30-20-17(23)7-5-8-18(20)26-13-11-25(12-14-26)9-6-10-27-21(28)16(3)19(24-4)22(27)29/h5,7-8,15,24,28-29H,6,9-14H2,1-4H3.
What are the key properties of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol has a molecular weight of 420.53 g/mol, XLogP of 3.39, 8 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-methyl-4-(methylamino)pyrrole-2,5-diol is sourced from PubChem (CID 90692423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).