N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C19H32F3N5O — CID 140675305

IUPACN-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1NNC2CCCC(F)C21)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C19H32F3N5O/c1-19(2,3)25-18(24-17(28)10-7-8-11(20)13(22)9-10)23-16-15-12(21)5-4-6-14(15)26-27-16/h10-16,26-27H,4-9H2,1-3H3,(H2,23,24,25,28)
InChIKeyIFDZWEUDMSAOKK-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.26
Rot. Bonds2

About N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140675305) has the molecular formula C19H32F3N5O and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140675305
Molecular FormulaC19H32F3N5O
Molecular Weight403.49 g/mol
Exact Mass403.26
IUPAC NameN-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)N/C(=N\C1NNC2CCCC(F)C21)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C19H32F3N5O/c1-19(2,3)25-18(24-17(28)10-7-8-11(20)13(22)9-10)23-16-15-12(21)5-4-6-14(15)26-27-16/h10-16,26-27H,4-9H2,1-3H3,(H2,23,24,25,28)
InChIKeyIFDZWEUDMSAOKK-UHFFFAOYSA-N
XLogP2.26
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.26
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'}

Analyze N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(E)-N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-N-tert-butylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675300
N-[(E)-N-tert-butyl-N'-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140675294
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140623251
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140747124
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675316
N-[(E)-N-butan-2-yl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623213
4-chloro-N-[(Z)-N'-[5-(3-chlorocyclohexyl)pyrazolidin-3-yl]-N-(3-chloro-5-fluorocyclohexyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623045

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140675305) is N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC(C)(C)N/C(=N\C1NNC2CCCC(F)C21)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is IFDZWEUDMSAOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5O/c1-19(2,3)25-18(24-17(28)10-7-8-11(20)13(22)9-10)23-16-15-12(21)5-4-6-14(15)26-27-16/h10-16,26-27H,4-9H2,1-3H3,(H2,23,24,25,28).
What are the key properties of N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140675305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).