(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide

C12H18F3N3O3S — CID 170194159

IUPAC(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)C(F)F)C2(CC2)C1
InChIInChI=1S/C12H18F3N3O3S/c13-9(14)22(20,21)17-8-5-18(7-11(8)1-2-11)10(19)16-6-12(15)3-4-12/h8-9,17H,1-7H2,(H,16,19)/t8-/m1/s1
InChIKeyAIUMAMMTCUMJDB-MRVPVSSYSA-N
MW341.36 g/mol
LogP0.80
Rot. Bonds5

About (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide

(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 170194159) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID170194159
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESO=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)C(F)F)C2(CC2)C1
InChIInChI=1S/C12H18F3N3O3S/c13-9(14)22(20,21)17-8-5-18(7-11(8)1-2-11)10(19)16-6-12(15)3-4-12/h8-9,17H,1-7H2,(H,16,19)/t8-/m1/s1
InChIKeyAIUMAMMTCUMJDB-MRVPVSSYSA-N
XLogP0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036637
2-(difluoromethylsulfonylamino)-N-[(1S)-1-fluoroethyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036644
2-(fluoromethylsulfonylamino)-N-[(2R)-1-fluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036746
7-(Fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169772902
(7S)-N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 170194154
N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 175925501
7-(fluoromethylsulfonylamino)-N-[(2R)-1-fluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 175932948
N-(2-fluoro-2-methylpropyl)-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 175932965
7-(difluoromethylsulfonylamino)-N-[(1S)-1-fluoroethyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 175933003
N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
CID 86966979
N-[(1-fluorocyclopropyl)methyl]-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide;hydrochloride
CID 175925500

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide (CID 170194159) is (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide is O=C(NCC1(F)CC1)N1C[C@@H](NS(=O)(=O)C(F)F)C2(CC2)C1.
What is the InChIKey of (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is AIUMAMMTCUMJDB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c13-9(14)22(20,21)17-8-5-18(7-11(8)1-2-11)10(19)16-6-12(15)3-4-12/h8-9,17H,1-7H2,(H,16,19)/t8-/m1/s1.
What are the key properties of (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide?
(7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(difluoromethylsulfonylamino)-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 170194159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).