3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide

C23H39F2N5O2 — CID 140623012

IUPAC3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1(C/N=C(\NC(=O)C2CCCC(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1
InChIInChI=1S/C23H39F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h15-20,29-30H,2-14H2,1H3,(H2,26,27,28,31)
InChIKeyJLYPPZKZLYNRIJ-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.87
Rot. Bonds5

About 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide

3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623012) has the molecular formula C23H39F2N5O2 and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623012
Molecular FormulaC23H39F2N5O2
Molecular Weight455.59 g/mol
Exact Mass455.31
IUPAC Name3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1(C/N=C(\NC(=O)C2CCCC(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1
InChIInChI=1S/C23H39F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h15-20,29-30H,2-14H2,1H3,(H2,26,27,28,31)
InChIKeyJLYPPZKZLYNRIJ-UHFFFAOYSA-N
XLogP2.87
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140623012) is 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide is CC1(C/N=C(\NC(=O)C2CCCC(F)C2)NC2CC(C3CCC(F)CC3)NN2)CCCO1.
What is the InChIKey of 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is JLYPPZKZLYNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h15-20,29-30H,2-14H2,1H3,(H2,26,27,28,31).
What are the key properties of 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide?
3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).