N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C17H29F2N5O — CID 140623089

IUPACN-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1CC(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CCCC2)NN1
InChIInChI=1S/C17H29F2N5O/c1-10-8-15(24-23-10)21-17(20-12-4-2-3-5-12)22-16(25)11-6-7-13(18)14(19)9-11/h10-15,23-24H,2-9H2,1H3,(H2,20,21,22,25)
InChIKeyHSWANDSSPGWZIM-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.68
Rot. Bonds3

About N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623089) has the molecular formula C17H29F2N5O and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623089
Molecular FormulaC17H29F2N5O
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC NameN-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1CC(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CCCC2)NN1
InChIInChI=1S/C17H29F2N5O/c1-10-8-15(24-23-10)21-17(20-12-4-2-3-5-12)22-16(25)11-6-7-13(18)14(19)9-11/h10-15,23-24H,2-9H2,1H3,(H2,20,21,22,25)
InChIKeyHSWANDSSPGWZIM-UHFFFAOYSA-N
XLogP1.68
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623089) is N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC1CC(/N=C(/NC(=O)C2CCC(F)C(F)C2)NC2CCCC2)NN1.
What is the InChIKey of N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is HSWANDSSPGWZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N5O/c1-10-8-15(24-23-10)21-17(20-12-4-2-3-5-12)22-16(25)11-6-7-13(18)14(19)9-11/h10-15,23-24H,2-9H2,1H3,(H2,20,21,22,25).
What are the key properties of N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-cyclopentyl-N'-(5-methylpyrazolidin-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).