N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide

C22H23ClN6O2 — CID 135186912

IUPACN-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1
InChIInChI=1S/C22H23ClN6O2/c23-18-4-2-13(5-19(18)27-21(30)20-12-31-22(24)28-20)14-1-3-17(26-8-14)11-29-9-15-6-25-7-16(15)10-29/h1-5,8,12,15-16,25H,6-7,9-11H2,(H2,24,28)(H,27,30)
InChIKeyUBABEBXVXLBQTG-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.88
Rot. Bonds5

About N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide

N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide (PubChem CID 135186912) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide
PubChem CID135186912
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC NameN-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1
InChIInChI=1S/C22H23ClN6O2/c23-18-4-2-13(5-19(18)27-21(30)20-12-31-22(24)28-20)14-1-3-17(26-8-14)11-29-9-15-6-25-7-16(15)10-29/h1-5,8,12,15-16,25H,6-7,9-11H2,(H2,24,28)(H,27,30)
InChIKeyUBABEBXVXLBQTG-UHFFFAOYSA-N
XLogP2.88
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide (CID 135186912) is N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide is Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1.
What is the InChIKey of N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide?
The InChIKey is UBABEBXVXLBQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c23-18-4-2-13(5-19(18)27-21(30)20-12-31-22(24)28-20)14-1-3-17(26-8-14)11-29-9-15-6-25-7-16(15)10-29/h1-5,8,12,15-16,25H,6-7,9-11H2,(H2,24,28)(H,27,30).
What are the key properties of N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide?
N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chlorophenyl]-2-amino-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).