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

C22H27ClFN5O — CID 166593095

IUPAC5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(N4CCC4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C22H27ClFN5O/c1-28-21(25)19(22(30)26-15-3-4-18(24)17(23)11-15)20(27-28)14-7-12-9-16(10-13(12)8-14)29-5-2-6-29/h3-4,11-14,16H,2,5-10,25H2,1H3,(H,26,30)
InChIKeyQOLVBJWOHALAAF-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.03
Rot. Bonds4

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

5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 166593095) has the molecular formula C22H27ClFN5O and a molecular weight of 431.94 g/mol. Its IUPAC name is 5-amino-3-[5-(azetidin-1-yl)-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-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID166593095
Molecular FormulaC22H27ClFN5O
Molecular Weight431.94 g/mol
Exact Mass431.19
IUPAC Name5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(N4CCC4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C22H27ClFN5O/c1-28-21(25)19(22(30)26-15-3-4-18(24)17(23)11-15)20(27-28)14-7-12-9-16(10-13(12)8-14)29-5-2-6-29/h3-4,11-14,16H,2,5-10,25H2,1H3,(H,26,30)
InChIKeyQOLVBJWOHALAAF-UHFFFAOYSA-N
XLogP4.03
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 166810163
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-[[(2,4-difluorophenyl)sulfonylamino]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810222
N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 166809993
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577
5-amino-3-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 156897540
5-amino-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 156897590
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810079
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810032

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[5-(azetidin-1-yl)-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-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 166593095) is 5-amino-3-[5-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(N4CCC4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is QOLVBJWOHALAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O/c1-28-21(25)19(22(30)26-15-3-4-18(24)17(23)11-15)20(27-28)14-7-12-9-16(10-13(12)8-14)29-5-2-6-29/h3-4,11-14,16H,2,5-10,25H2,1H3,(H,26,30).
What are the key properties of 5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
5-amino-3-[5-(azetidin-1-yl)-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 431.94 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[5-(azetidin-1-yl)-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 166593095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).