2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide

C21H37F2N5O2 — CID 140623024

IUPAC2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NC(=NC2CC(C3CCC(F)CC3)NN2)NC(C)C)C(F)C1
InChIInChI=1S/C21H37F2N5O2/c1-12(2)24-21(26-20(29)16-9-8-15(30-3)10-17(16)23)25-19-11-18(27-28-19)13-4-6-14(22)7-5-13/h12-19,27-28H,4-11H2,1-3H3,(H2,24,25,26,29)
InChIKeyAZKIMNAWKFSZFR-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.33
Rot. Bonds5

About 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide

2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 140623024) has the molecular formula C21H37F2N5O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID140623024
Molecular FormulaC21H37F2N5O2
Molecular Weight429.56 g/mol
Exact Mass429.29
IUPAC Name2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NC(=NC2CC(C3CCC(F)CC3)NN2)NC(C)C)C(F)C1
InChIInChI=1S/C21H37F2N5O2/c1-12(2)24-21(26-20(29)16-9-8-15(30-3)10-17(16)23)25-19-11-18(27-28-19)13-4-6-14(22)7-5-13/h12-19,27-28H,4-11H2,1-3H3,(H2,24,25,26,29)
InChIKeyAZKIMNAWKFSZFR-UHFFFAOYSA-N
XLogP2.33
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.33
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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Related Compounds

CID 140623005
CID 140623005
CID 140623011
CID 140623011
CID 140623012
CID 140623012
CID 140623025
CID 140623025
CID 140623030
CID 140623030
CID 140623031
CID 140623031
CID 140623038
CID 140623038
CID 140623039
CID 140623039
CID 140623041
CID 140623041
CID 140623060
CID 140623060
CID 140623061
CID 140623061
CID 140623070
CID 140623070

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide (CID 140623024) is 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)NC(=NC2CC(C3CCC(F)CC3)NN2)NC(C)C)C(F)C1.
What is the InChIKey of 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is AZKIMNAWKFSZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N5O2/c1-12(2)24-21(26-20(29)16-9-8-15(30-3)10-17(16)23)25-19-11-18(27-28-19)13-4-6-14(22)7-5-13/h12-19,27-28H,4-11H2,1-3H3,(H2,24,25,26,29).
What are the key properties of 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).