[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium

C25H27F3N5O2+ — CID 70701644

IUPAC[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium
SMILES[NH3+]Cc1ccc(C2CNNC2c2c[nH]c(C(=O)NCc3ccc4c(c3)CCO4)c2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12,19,23,30,32-33H,5-6,10-11,13,29H2,(H,31,34)/p+1
InChIKeyTVXVGUBATRXPPS-UHFFFAOYSA-O
MW486.52 g/mol
LogP2.57
Rot. Bonds6

About [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium

[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium (PubChem CID 70701644) has the molecular formula C25H27F3N5O2+ and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium.

Molecular Properties

Compound Name[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium
PubChem CID70701644
Molecular FormulaC25H27F3N5O2+
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium
SMILES[NH3+]Cc1ccc(C2CNNC2c2c[nH]c(C(=O)NCc3ccc4c(c3)CCO4)c2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12,19,23,30,32-33H,5-6,10-11,13,29H2,(H,31,34)/p+1
InChIKeyTVXVGUBATRXPPS-UHFFFAOYSA-O
XLogP2.57
TPSA105.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium?
The IUPAC name of [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium (CID 70701644) is [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium.
What is the SMILES notation for [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium?
The canonical SMILES for [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium is [NH3+]Cc1ccc(C2CNNC2c2c[nH]c(C(=O)NCc3ccc4c(c3)CCO4)c2)cc1C(F)(F)F.
What is the InChIKey of [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium?
The InChIKey is TVXVGUBATRXPPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12,19,23,30,32-33H,5-6,10-11,13,29H2,(H,31,34)/p+1.
What are the key properties of [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium?
[4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium has a molecular weight of 486.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(2,3-dihydro-1-benzofuran-5-ylmethylcarbamoyl)-1H-pyrrol-3-yl]pyrazolidin-4-yl]-2-(trifluoromethyl)phenyl]methylazanium is sourced from PubChem (CID 70701644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).