1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol

C26H37FN4O3 — CID 90761304

IUPAC1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol
SMILESCc1c(NC2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O
InChIInChI=1S/C26H37FN4O3/c1-18-24(28-20-8-9-20)26(33)31(25(18)32)12-4-11-29-13-15-30(16-14-29)22-17-19(27)7-10-23(22)34-21-5-2-3-6-21/h7,10,17,20-21,28,32-33H,2-6,8-9,11-16H2,1H3
InChIKeyZHSHIPZDAGCMAN-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.45
Rot. Bonds9

About 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol

1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol (PubChem CID 90761304) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol
PubChem CID90761304
Molecular FormulaC26H37FN4O3
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol
SMILESCc1c(NC2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O
InChIInChI=1S/C26H37FN4O3/c1-18-24(28-20-8-9-20)26(33)31(25(18)32)12-4-11-29-13-15-30(16-14-29)22-17-19(27)7-10-23(22)34-21-5-2-3-6-21/h7,10,17,20-21,28,32-33H,2-6,8-9,11-16H2,1H3
InChIKeyZHSHIPZDAGCMAN-UHFFFAOYSA-N
XLogP4.45
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol (CID 90761304) is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol is Cc1c(NC2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O.
What is the InChIKey of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol?
The InChIKey is ZHSHIPZDAGCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-18-24(28-20-8-9-20)26(33)31(25(18)32)12-4-11-29-13-15-30(16-14-29)22-17-19(27)7-10-23(22)34-21-5-2-3-6-21/h7,10,17,20-21,28,32-33H,2-6,8-9,11-16H2,1H3.
What are the key properties of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol?
1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol has a molecular weight of 472.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-(cyclopropylamino)-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 90761304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).