N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide

C22H39F2N5O2 — CID 140623038

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide
SMILESCOC1CCCC(F)C1C(=O)N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)19-15(24)6-5-7-17(19)31-4)25-18-12-16(28-29-18)13-8-10-14(23)11-9-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyQJKLTZXJDCWEMR-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.72
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide (PubChem CID 140623038) has the molecular formula C22H39F2N5O2 and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide
PubChem CID140623038
Molecular FormulaC22H39F2N5O2
Molecular Weight443.58 g/mol
Exact Mass443.31
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide
SMILESCOC1CCCC(F)C1C(=O)N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)19-15(24)6-5-7-17(19)31-4)25-18-12-16(28-29-18)13-8-10-14(23)11-9-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyQJKLTZXJDCWEMR-UHFFFAOYSA-N
XLogP2.72
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.72
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 N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide (CID 140623038) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide is COC1CCCC(F)C1C(=O)N/C(=N/C1CC(C2CCC(F)CC2)NN1)NC(C)(C)C.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide?
The InChIKey is QJKLTZXJDCWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N5O2/c1-22(2,3)27-21(26-20(30)19-15(24)6-5-7-17(19)31-4)25-18-12-16(28-29-18)13-8-10-14(23)11-9-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-6-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).