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

C18H32F2N6O — CID 140675300

IUPACN-[(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
SMILESCC(C)(C)N/C(=N\C1NNC2NCCCC12)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C18H32F2N6O/c1-18(2,3)24-17(22-15-11-5-4-8-21-14(11)25-26-15)23-16(27)10-6-7-12(19)13(20)9-10/h10-15,21,25-26H,4-9H2,1-3H3,(H2,22,23,24,27)
InChIKeyNHVMUZQYXZUGCG-UHFFFAOYSA-N
MW386.49 g/mol
LogP1.08
Rot. Bonds2

About 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

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 (PubChem CID 140675300) has the molecular formula C18H32F2N6O and a molecular weight of 386.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID140675300
Molecular FormulaC18H32F2N6O
Molecular Weight386.49 g/mol
Exact Mass386.26
IUPAC NameN-[(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
SMILESCC(C)(C)N/C(=N\C1NNC2NCCCC12)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C18H32F2N6O/c1-18(2,3)24-17(22-15-11-5-4-8-21-14(11)25-26-15)23-16(27)10-6-7-12(19)13(20)9-10/h10-15,21,25-26H,4-9H2,1-3H3,(H2,22,23,24,27)
InChIKeyNHVMUZQYXZUGCG-UHFFFAOYSA-N
XLogP1.08
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.08
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'-(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-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-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
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-[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
pyrrolidin-2-yl N-tert-butylcarbamate
CID 91218699
(1R,6S)-N-tert-butylbicyclo[4.1.0]heptane-7-carboxamide
CID 758027
N-tert-butylpiperidine-3-carboxamide;hydrochloride
CID 56832046
N-[2-(tert-butylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43419751
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N/C(=N\C1NNC2NCCCC12)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of 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?
The InChIKey is NHVMUZQYXZUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2N6O/c1-18(2,3)24-17(22-15-11-5-4-8-21-14(11)25-26-15)23-16(27)10-6-7-12(19)13(20)9-10/h10-15,21,25-26H,4-9H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 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?
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 has a molecular weight of 386.49 g/mol, XLogP of 1.08, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140675300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).