5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

C21H25ClFN5O2 — CID 166593085

IUPAC5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(CC(N)=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C21H25ClFN5O2/c1-28-20(25)18(21(30)26-14-2-3-16(23)15(22)9-14)19(27-28)13-7-11-4-10(6-17(24)29)5-12(11)8-13/h2-3,9-13H,4-8,25H2,1H3,(H2,24,29)(H,26,30)
InChIKeyROHAGYOAEIRMNM-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.44
Rot. Bonds5

About 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 166593085) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID166593085
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(CC(N)=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C21H25ClFN5O2/c1-28-20(25)18(21(30)26-14-2-3-16(23)15(22)9-14)19(27-28)13-7-11-4-10(6-17(24)29)5-12(11)8-13/h2-3,9-13H,4-8,25H2,1H3,(H2,24,29)(H,26,30)
InChIKeyROHAGYOAEIRMNM-UHFFFAOYSA-N
XLogP3.44
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 166593085) is 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(CC(N)=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is ROHAGYOAEIRMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-28-20(25)18(21(30)26-14-2-3-16(23)15(22)9-14)19(27-28)13-7-11-4-10(6-17(24)29)5-12(11)8-13/h2-3,9-13H,4-8,25H2,1H3,(H2,24,29)(H,26,30).
What are the key properties of 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166593085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).