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

C18H26F2N4O — CID 98896770

IUPAC(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1nccc1CN1CC[C@]2(CCC[C@@H]2C(=O)NC2CC(F)(F)C2)C1
InChIInChI=1S/C18H26F2N4O/c1-23-14(4-7-21-23)11-24-8-6-17(12-24)5-2-3-15(17)16(25)22-13-9-18(19,20)10-13/h4,7,13,15H,2-3,5-6,8-12H2,1H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyPAAPQWNEJHDVMJ-NVXWUHKLSA-N
MW352.43 g/mol
LogP2.33
Rot. Bonds4

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

(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide (PubChem CID 98896770) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide.

Molecular Properties

Compound Name(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
PubChem CID98896770
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
SMILESCn1nccc1CN1CC[C@]2(CCC[C@@H]2C(=O)NC2CC(F)(F)C2)C1
InChIInChI=1S/C18H26F2N4O/c1-23-14(4-7-21-23)11-24-8-6-17(12-24)5-2-3-15(17)16(25)22-13-9-18(19,20)10-13/h4,7,13,15H,2-3,5-6,8-12H2,1H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyPAAPQWNEJHDVMJ-NVXWUHKLSA-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

3-cyclopentyl-N-[(2-ethylpyrazol-3-yl)methyl]propanamide
CID 35520943
N-[2-(5-methylpyrazol-1-yl)ethyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 177969689
1-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]cyclopentane-1-carboxamide
CID 177969702
N-[(1S)-2-amino-1-(2,2-difluorospiro[3.5]nonan-7-yl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 178264159
1-(Methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 79573301
2-cyclopentyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 90588543
3-cyclopentyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)propanamide
CID 90588551
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The IUPAC name of (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide (CID 98896770) is (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide.
What is the SMILES notation for (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The canonical SMILES for (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide is Cn1nccc1CN1CC[C@]2(CCC[C@@H]2C(=O)NC2CC(F)(F)C2)C1.
What is the InChIKey of (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
The InChIKey is PAAPQWNEJHDVMJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-23-14(4-7-21-23)11-24-8-6-17(12-24)5-2-3-15(17)16(25)22-13-9-18(19,20)10-13/h4,7,13,15H,2-3,5-6,8-12H2,1H3,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide?
(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-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 (5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide is sourced from PubChem (CID 98896770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).