(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide

C21H26F2N4O2 — CID 175975501

IUPAC(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)C1
InChIInChI=1S/C21H26F2N4O2/c22-21(23)10-20(11-21)12-27(13-20)17-3-1-14(2-4-17)16-8-26(9-16)19(29)25-6-5-15(7-25)18(24)28/h1-4,15-16H,5-13H2,(H2,24,28)/t15-/m0/s1
InChIKeyHKZCSFULRHCOGH-HNNXBMFYSA-N
MW404.46 g/mol
LogP2.25
Rot. Bonds3

About (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 175975501) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
PubChem CID175975501
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)C1
InChIInChI=1S/C21H26F2N4O2/c22-21(23)10-20(11-21)12-27(13-20)17-3-1-14(2-4-17)16-8-26(9-16)19(29)25-6-5-15(7-25)18(24)28/h1-4,15-16H,5-13H2,(H2,24,28)/t15-/m0/s1
InChIKeyHKZCSFULRHCOGH-HNNXBMFYSA-N
XLogP2.25
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175975119
(3S)-1-[3-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175974939
6-[3-[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517609
1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318
[3-[4-(3-fluoropyrrolidin-1-yl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636410
(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 171063396
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
[4-(aminomethyl)piperidin-1-yl]-[3-(4-chlorophenyl)azetidin-1-yl]methanone
CID 20744184
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
1-[1-(4-bromophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxamide
CID 71894711
1-[3-benzamido-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carboxamide
CID 66701330

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide (CID 175975501) is (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)C1.
What is the InChIKey of (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is HKZCSFULRHCOGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c22-21(23)10-20(11-21)12-27(13-20)17-3-1-14(2-4-17)16-8-26(9-16)19(29)25-6-5-15(7-25)18(24)28/h1-4,15-16H,5-13H2,(H2,24,28)/t15-/m0/s1.
What are the key properties of (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175975501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).