1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (PubChem CID 111921313) has the molecular formula C19H25F2N7O and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name	1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
PubChem CID	111921313
Molecular Formula	C19H25F2N7O
Molecular Weight	405.45 g/mol
Exact Mass	405.21
IUPAC Name	1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
SMILES	C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2ccccc2OC(F)F)C1
InChI	InChI=1S/C19H25F2N7O/c1-22-19(23-11-17-26-25-16-7-4-9-28(16)17)24-13-8-10-27(12-13)14-5-2-3-6-15(14)29-18(20)21/h2-3,5-6,13,18H,4,7-12H2,1H3,(H2,22,23,24)
InChIKey	YAFUWFJSQPIRCC-UHFFFAOYSA-N
XLogP	1.77
TPSA	79.60 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (CID 111921313) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.

What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2ccccc2OC(F)F)C1.

What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?

The InChIKey is YAFUWFJSQPIRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7O/c1-22-19(23-11-17-26-25-16-7-4-9-28(16)17)24-13-8-10-27(12-13)14-5-2-3-6-15(14)29-18(20)21/h2-3,5-6,13,18H,4,7-12H2,1H3,(H2,22,23,24).

What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine has a molecular weight of 405.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).