4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

C22H28F2N6 — CID 109451577

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H28F2N6/c1-25-22(27-16-17-6-7-26-21(14-17)29-8-2-3-9-29)30-12-10-28(11-13-30)20-15-18(23)4-5-19(20)24/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,25,27)
InChIKeyVBQWATSXFSPVDS-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.86
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 109451577) has the molecular formula C22H28F2N6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID109451577
Molecular FormulaC22H28F2N6
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H28F2N6/c1-25-22(27-16-17-6-7-26-21(14-17)29-8-2-3-9-29)30-12-10-28(11-13-30)20-15-18(23)4-5-19(20)24/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,25,27)
InChIKeyVBQWATSXFSPVDS-UHFFFAOYSA-N
XLogP2.86
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451190
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451416
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 109451577) is 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is VBQWATSXFSPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6/c1-25-22(27-16-17-6-7-26-21(14-17)29-8-2-3-9-29)30-12-10-28(11-13-30)20-15-18(23)4-5-19(20)24/h4-7,14-15H,2-3,8-13,16H2,1H3,(H,25,27).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 414.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109451577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).