(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide

C18H26F2N4O — CID 98896221

IUPAC(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1cc(CN2CC[C@@]3(CCC[C@@H]3C(=O)NC3CC(F)(F)C3)C2)cn1
InChIInChI=1S/C18H26F2N4O/c1-23-10-13(9-21-23)11-24-6-5-17(12-24)4-2-3-15(17)16(25)22-14-7-18(19,20)8-14/h9-10,14-15H,2-8,11-12H2,1H3,(H,22,25)/t15-,17+/m1/s1
InChIKeyGCZKBJSZAQCUAL-WBVHZDCISA-N
MW352.43 g/mol
LogP2.33
Rot. Bonds4

About (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide

(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide (PubChem CID 98896221) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide.

Molecular Properties

Compound Name(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
PubChem CID98896221
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1cc(CN2CC[C@@]3(CCC[C@@H]3C(=O)NC3CC(F)(F)C3)C2)cn1
InChIInChI=1S/C18H26F2N4O/c1-23-10-13(9-21-23)11-24-6-5-17(12-24)4-2-3-15(17)16(25)22-14-7-18(19,20)8-14/h9-10,14-15H,2-8,11-12H2,1H3,(H,22,25)/t15-,17+/m1/s1
InChIKeyGCZKBJSZAQCUAL-WBVHZDCISA-N
XLogP2.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide
CID 118743162
N-{rel-(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-4,4,4-trifluorobutanamide hydrochloride
CID 72896904
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743161
(5S,9R)-N-(3,3-difluorocyclobutyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98895191
(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896218
(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896220
(3,3-difluoroazetidin-1-yl)-[(5S,9R)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896523
(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896525
(3,3-difluoroazetidin-1-yl)-[(5R,9R)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896526
(3,3-difluoroazetidin-1-yl)-[(5R,9S)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896527
(3,3-difluoroazetidin-1-yl)-[(5S,9R)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896778
(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896779

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The IUPAC name of (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide (CID 98896221) is (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide.
What is the SMILES notation for (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The canonical SMILES for (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide is Cn1cc(CN2CC[C@@]3(CCC[C@@H]3C(=O)NC3CC(F)(F)C3)C2)cn1.
What is the InChIKey of (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The InChIKey is GCZKBJSZAQCUAL-WBVHZDCISA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-23-10-13(9-21-23)11-24-6-5-17(12-24)4-2-3-15(17)16(25)22-14-7-18(19,20)8-14/h9-10,14-15H,2-8,11-12H2,1H3,(H,22,25)/t15-,17+/m1/s1.
What are the key properties of (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(1-methylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide is sourced from PubChem (CID 98896221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).