3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol

C25H37FN4O3 — CID 90694357

IUPAC3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
SMILESCc1c(N(C)C2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C25H37FN4O3/c1-17(2)33-22-9-6-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27(4)20-7-8-20/h6,9,16-17,20,31-32H,5,7-8,10-15H2,1-4H3
InChIKeyNMKSBCWGPDZKES-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.94
Rot. Bonds9

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

3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (PubChem CID 90694357) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
PubChem CID90694357
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
SMILESCc1c(N(C)C2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C25H37FN4O3/c1-17(2)33-22-9-6-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27(4)20-7-8-20/h6,9,16-17,20,31-32H,5,7-8,10-15H2,1-4H3
InChIKeyNMKSBCWGPDZKES-UHFFFAOYSA-N
XLogP3.94
TPSA64.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The IUPAC name of 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (CID 90694357) is 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.
What is the SMILES notation for 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The canonical SMILES for 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is Cc1c(N(C)C2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.
What is the InChIKey of 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The InChIKey is NMKSBCWGPDZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-17(2)33-22-9-6-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27(4)20-7-8-20/h6,9,16-17,20,31-32H,5,7-8,10-15H2,1-4H3.
What are the key properties of 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol has a molecular weight of 460.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 90694357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).