5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide

C24H27ClN6O2 — CID 167417174

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC5CNCC5C4)cn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN6O2/c1-26-21-7-6-19(8-20(21)25)33-18-4-2-17(3-5-18)30-24(32)22-11-29-23(12-28-22)31-13-15-9-27-10-16(15)14-31/h6-8,11-12,15-18,27H,2-5,9-10,13-14H2,(H,30,32)
InChIKeyYJTKIOCECLTKAI-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.46
Rot. Bonds5

About 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide (PubChem CID 167417174) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
PubChem CID167417174
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC5CNCC5C4)cn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN6O2/c1-26-21-7-6-19(8-20(21)25)33-18-4-2-17(3-5-18)30-24(32)22-11-29-23(12-28-22)31-13-15-9-27-10-16(15)14-31/h6-8,11-12,15-18,27H,2-5,9-10,13-14H2,(H,30,32)
InChIKeyYJTKIOCECLTKAI-UHFFFAOYSA-N
XLogP3.46
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide
CID 167417345
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 177076942
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide (CID 167417174) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC5CNCC5C4)cn3)CC2)cc1Cl.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide?
The InChIKey is YJTKIOCECLTKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-26-21-7-6-19(8-20(21)25)33-18-4-2-17(3-5-18)30-24(32)22-11-29-23(12-28-22)31-13-15-9-27-10-16(15)14-31/h6-8,11-12,15-18,27H,2-5,9-10,13-14H2,(H,30,32).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 167417174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).