N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C20H33F4N5O — CID 140623057

IUPACN-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C20H33F4N5O/c1-10(2)25-20(27-19(30)11-3-4-15(23)16(24)7-11)26-18-9-17(28-29-18)12-5-13(21)8-14(22)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30)
InChIKeyNHIFXCQRAUWLHZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.60
Rot. Bonds4

About N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623057) has the molecular formula C20H33F4N5O and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623057
Molecular FormulaC20H33F4N5O
Molecular Weight435.51 g/mol
Exact Mass435.26
IUPAC NameN-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C20H33F4N5O/c1-10(2)25-20(27-19(30)11-3-4-15(23)16(24)7-11)26-18-9-17(28-29-18)12-5-13(21)8-14(22)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30)
InChIKeyNHIFXCQRAUWLHZ-UHFFFAOYSA-N
XLogP2.60
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.60
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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Related Compounds

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623006
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide
CID 140623007
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(2-methylbutyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623008
3,4-difluoro-N-[(E)-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623009
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
CID 140623010
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623011
4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623014
4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623015
N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623016
4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623017
4-chloro-N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623020
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623022

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623057) is N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is NHIFXCQRAUWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F4N5O/c1-10(2)25-20(27-19(30)11-3-4-15(23)16(24)7-11)26-18-9-17(28-29-18)12-5-13(21)8-14(22)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30).
What are the key properties of N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).