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

C19H34FN5O2 — CID 140675294

IUPACN-[(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
SMILESCC(C)(C)N/C(=N\C1NNC2CC(F)CCC21)NC(=O)C1CCC(O)CC1
InChIInChI=1S/C19H34FN5O2/c1-19(2,3)23-18(22-17(27)11-4-7-13(26)8-5-11)21-16-14-9-6-12(20)10-15(14)24-25-16/h11-16,24-26H,4-10H2,1-3H3,(H2,21,22,23,27)
InChIKeyYZHQSNUQGCSYER-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.34
Rot. Bonds2

About 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

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 (PubChem CID 140675294) has the molecular formula C19H34FN5O2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID140675294
Molecular FormulaC19H34FN5O2
Molecular Weight383.51 g/mol
Exact Mass383.27
IUPAC NameN-[(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
SMILESCC(C)(C)N/C(=N\C1NNC2CC(F)CCC21)NC(=O)C1CCC(O)CC1
InChIInChI=1S/C19H34FN5O2/c1-19(2,3)23-18(22-17(27)11-4-7-13(26)8-5-11)21-16-14-9-6-12(20)10-15(14)24-25-16/h11-16,24-26H,4-10H2,1-3H3,(H2,21,22,23,27)
InChIKeyYZHQSNUQGCSYER-UHFFFAOYSA-N
XLogP1.34
TPSA97.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.34
H-Bond Donors ≤ 55
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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Related Compounds

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'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675305
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'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194
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]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674781
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659
N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674744
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140747124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N/C(=N\C1NNC2CC(F)CCC21)NC(=O)C1CCC(O)CC1.
What is the InChIKey of 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?
The InChIKey is YZHQSNUQGCSYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN5O2/c1-19(2,3)23-18(22-17(27)11-4-7-13(26)8-5-11)21-16-14-9-6-12(20)10-15(14)24-25-16/h11-16,24-26H,4-10H2,1-3H3,(H2,21,22,23,27).
What are the key properties of 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?
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 has a molecular weight of 383.51 g/mol, XLogP of 1.34, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140675294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).