6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide

C22H28F2N5O3- — CID 159193999

IUPAC6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide
SMILESN#CC1(NC(=O)[C@@H]([NH-])CCC(F)(F)c2cccnc2)CC1.O=C(O)N1CCC2(CC1)CC2
InChIInChI=1S/C14H15F2N4O.C8H13NO2/c15-14(16,10-2-1-7-19-8-10)4-3-11(18)12(21)20-13(9-17)5-6-13;10-7(11)9-5-3-8(1-2-8)4-6-9/h1-2,7-8,11,18H,3-6H2,(H,20,21);1-6H2,(H,10,11)/q-1;/t11-;/m0./s1
InChIKeyKOKYQSMJNNTIPR-MERQFXBCSA-N
MW448.49 g/mol
LogP4.09
Rot. Bonds6

About 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide

6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide (PubChem CID 159193999) has the molecular formula C22H28F2N5O3- and a molecular weight of 448.49 g/mol. Its IUPAC name is 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide.

Molecular Properties

Compound Name6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide
PubChem CID159193999
Molecular FormulaC22H28F2N5O3-
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide
SMILESN#CC1(NC(=O)[C@@H]([NH-])CCC(F)(F)c2cccnc2)CC1.O=C(O)N1CCC2(CC1)CC2
InChIInChI=1S/C14H15F2N4O.C8H13NO2/c15-14(16,10-2-1-7-19-8-10)4-3-11(18)12(21)20-13(9-17)5-6-13;10-7(11)9-5-3-8(1-2-8)4-6-9/h1-2,7-8,11,18H,3-6H2,(H,20,21);1-6H2,(H,10,11)/q-1;/t11-;/m0./s1
InChIKeyKOKYQSMJNNTIPR-MERQFXBCSA-N
XLogP4.09
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide?
The IUPAC name of 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide (CID 159193999) is 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide.
What is the SMILES notation for 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide?
The canonical SMILES for 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide is N#CC1(NC(=O)[C@@H]([NH-])CCC(F)(F)c2cccnc2)CC1.O=C(O)N1CCC2(CC1)CC2.
What is the InChIKey of 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide?
The InChIKey is KOKYQSMJNNTIPR-MERQFXBCSA-N. The full InChI is InChI=1S/C14H15F2N4O.C8H13NO2/c15-14(16,10-2-1-7-19-8-10)4-3-11(18)12(21)20-13(9-17)5-6-13;10-7(11)9-5-3-8(1-2-8)4-6-9/h1-2,7-8,11,18H,3-6H2,(H,20,21);1-6H2,(H,10,11)/q-1;/t11-;/m0./s1.
What are the key properties of 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide?
6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide has a molecular weight of 448.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octane-6-carboxylic acid;[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-pyridin-3-ylpentan-2-yl]azanide is sourced from PubChem (CID 159193999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).