2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C14H21F3IN5 — CID 110968547

IUPAC2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H20F3N5.HI/c1-18-13(20-8-11-4-2-3-6-19-11)21-12-5-7-22(9-12)10-14(15,16)17;/h2-4,6,12H,5,7-10H2,1H3,(H2,18,20,21);1H
InChIKeyKCBIVFMVSSAHBO-UHFFFAOYSA-N
MW443.26 g/mol
LogP2.00
Rot. Bonds4

About 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110968547) has the molecular formula C14H21F3IN5 and a molecular weight of 443.26 g/mol. Its IUPAC name is 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110968547
Molecular FormulaC14H21F3IN5
Molecular Weight443.26 g/mol
Exact Mass443.08
IUPAC Name2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H20F3N5.HI/c1-18-13(20-8-11-4-2-3-6-19-11)21-12-5-7-22(9-12)10-14(15,16)17;/h2-4,6,12H,5,7-10H2,1H3,(H2,18,20,21);1H
InChIKeyKCBIVFMVSSAHBO-UHFFFAOYSA-N
XLogP2.00
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914867
2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916036
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913916
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111898848
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110968547) is 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is KCBIVFMVSSAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5.HI/c1-18-13(20-8-11-4-2-3-6-19-11)21-12-5-7-22(9-12)10-14(15,16)17;/h2-4,6,12H,5,7-10H2,1H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 443.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110968547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).