4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide

C21H37F2N5O2 — CID 140623140

IUPAC4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)(CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C21H37F2N5O2/c1-21(2,12-29)26-20(25-19(30)14-5-9-16(23)10-6-14)24-18-11-17(27-28-18)13-3-7-15(22)8-4-13/h13-18,27-29H,3-12H2,1-2H3,(H2,24,25,26,30)
InChIKeyQWPYRURWVFYTEE-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.07
Rot. Bonds5

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

4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623140) has the molecular formula C21H37F2N5O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623140
Molecular FormulaC21H37F2N5O2
Molecular Weight429.56 g/mol
Exact Mass429.29
IUPAC Name4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC(C)(CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1
InChIInChI=1S/C21H37F2N5O2/c1-21(2,12-29)26-20(25-19(30)14-5-9-16(23)10-6-14)24-18-11-17(27-28-18)13-3-7-15(22)8-4-13/h13-18,27-29H,3-12H2,1-2H3,(H2,24,25,26,30)
InChIKeyQWPYRURWVFYTEE-UHFFFAOYSA-N
XLogP2.07
TPSA97.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.07
H-Bond Donors ≤ 55
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 140623006
CID 140623006
CID 140623008
CID 140623008
CID 140623009
CID 140623009
CID 140623011
CID 140623011
CID 140623029
CID 140623029
CID 140623033
CID 140623033
CID 140623034
CID 140623034
CID 140623041
CID 140623041
CID 140623049
CID 140623049
CID 140623057
CID 140623057
CID 140623059
CID 140623059

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140623140) is 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide is CC(C)(CO)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(F)CC1.
What is the InChIKey of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is QWPYRURWVFYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F2N5O2/c1-21(2,12-29)26-20(25-19(30)14-5-9-16(23)10-6-14)24-18-11-17(27-28-18)13-3-7-15(22)8-4-13/h13-18,27-29H,3-12H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide?
4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).