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

C23H39F2N5O2 — CID 140623060

IUPAC4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\CC1CCCCO1)NC1CC(C2CCC(F)CC2)NN1)C1CCC(F)CC1
InChIInChI=1S/C23H39F2N5O2/c24-17-8-4-15(5-9-17)20-13-21(30-29-20)27-23(26-14-19-3-1-2-12-32-19)28-22(31)16-6-10-18(25)11-7-16/h15-21,29-30H,1-14H2,(H2,26,27,28,31)
InChIKeyLGRSNIUPWQUGNC-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.87
Rot. Bonds5

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

4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623060) has the molecular formula C23H39F2N5O2 and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140623060
Molecular FormulaC23H39F2N5O2
Molecular Weight455.59 g/mol
Exact Mass455.31
IUPAC Name4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\CC1CCCCO1)NC1CC(C2CCC(F)CC2)NN1)C1CCC(F)CC1
InChIInChI=1S/C23H39F2N5O2/c24-17-8-4-15(5-9-17)20-13-21(30-29-20)27-23(26-14-19-3-1-2-12-32-19)28-22(31)16-6-10-18(25)11-7-16/h15-21,29-30H,1-14H2,(H2,26,27,28,31)
InChIKeyLGRSNIUPWQUGNC-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 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140623060) is 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide is O=C(N/C(=N\CC1CCCCO1)NC1CC(C2CCC(F)CC2)NN1)C1CCC(F)CC1.
What is the InChIKey of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is LGRSNIUPWQUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F2N5O2/c24-17-8-4-15(5-9-17)20-13-21(30-29-20)27-23(26-14-19-3-1-2-12-32-19)28-22(31)16-6-10-18(25)11-7-16/h15-21,29-30H,1-14H2,(H2,26,27,28,31).
What are the key properties of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide?
4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)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 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(oxan-2-ylmethyl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).