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

C26H27ClF3N5O3S — CID 166810222

IUPAC5-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
SMILESCn1nc(C2CC3CC(CNS(=O)(=O)c4ccc(F)cc4F)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C26H27ClF3N5O3S/c1-35-25(31)23(26(36)33-18-3-4-20(29)19(27)11-18)24(34-35)16-8-14-6-13(7-15(14)9-16)12-32-39(37,38)22-5-2-17(28)10-21(22)30/h2-5,10-11,13-16,32H,6-9,12,31H2,1H3,(H,33,36)
InChIKeyGJYRDKQRNLVILQ-UHFFFAOYSA-N
MW582.05 g/mol
LogP4.82
Rot. Bonds7

About 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

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 (PubChem CID 166810222) has the molecular formula C26H27ClF3N5O3S and a molecular weight of 582.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166810222
Molecular FormulaC26H27ClF3N5O3S
Molecular Weight582.05 g/mol
Exact Mass581.15
IUPAC Name5-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
SMILESCn1nc(C2CC3CC(CNS(=O)(=O)c4ccc(F)cc4F)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C26H27ClF3N5O3S/c1-35-25(31)23(26(36)33-18-3-4-20(29)19(27)11-18)24(34-35)16-8-14-6-13(7-15(14)9-16)12-32-39(37,38)22-5-2-17(28)10-21(22)30/h2-5,10-11,13-16,32H,6-9,12,31H2,1H3,(H,33,36)
InChIKeyGJYRDKQRNLVILQ-UHFFFAOYSA-N
XLogP4.82
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.05
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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]-2-oxopiperidine-4-carboxamide
CID 156897335
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-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
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)-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
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-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 175160684
5-amino-3-[5-[benzenesulfonyl(difluoro)methyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 163875798
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C2CC3CC(CNS(=O)(=O)c4ccc(F)cc4F)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 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?
The InChIKey is GJYRDKQRNLVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S/c1-35-25(31)23(26(36)33-18-3-4-20(29)19(27)11-18)24(34-35)16-8-14-6-13(7-15(14)9-16)12-32-39(37,38)22-5-2-17(28)10-21(22)30/h2-5,10-11,13-16,32H,6-9,12,31H2,1H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 582.05 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166810222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).