(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one

C18H18ClF2N7O2 — CID 171631793

IUPAC(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one
SMILESCC[C@@H](Nc1nnc(-c2ccc(Cl)c3n[nH]nc23)o1)C(=O)N1CC[C@]2(C1)CC2(F)F
InChIInChI=1S/C18H18ClF2N7O2/c1-2-11(15(29)28-6-5-17(8-28)7-18(17,20)21)22-16-26-25-14(30-16)9-3-4-10(19)13-12(9)23-27-24-13/h3-4,11H,2,5-8H2,1H3,(H,22,26)(H,23,24,27)/t11-,17-/m1/s1
InChIKeyLMJORKDGJZRQGC-PIGZYNQJSA-N
MW437.84 g/mol
LogP3.11
Rot. Bonds5

About (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one

(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one (PubChem CID 171631793) has the molecular formula C18H18ClF2N7O2 and a molecular weight of 437.84 g/mol. Its IUPAC name is (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one
PubChem CID171631793
Molecular FormulaC18H18ClF2N7O2
Molecular Weight437.84 g/mol
Exact Mass437.12
IUPAC Name(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one
SMILESCC[C@@H](Nc1nnc(-c2ccc(Cl)c3n[nH]nc23)o1)C(=O)N1CC[C@]2(C1)CC2(F)F
InChIInChI=1S/C18H18ClF2N7O2/c1-2-11(15(29)28-6-5-17(8-28)7-18(17,20)21)22-16-26-25-14(30-16)9-3-4-10(19)13-12(9)23-27-24-13/h3-4,11H,2,5-8H2,1H3,(H,22,26)(H,23,24,27)/t11-,17-/m1/s1
InChIKeyLMJORKDGJZRQGC-PIGZYNQJSA-N
XLogP3.11
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one with MolForge

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Related Compounds

(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one
CID 174251433
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-1-one
CID 174249196
3-[5-[[(1R)-1-cyclopropyl-2-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]amino]-1,3,4-oxadiazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 174253512
N-[(2R)-1-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-1-oxobutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 174372587
3-[5-[[(2S,3R)-1-(6-azaspiro[2.5]octan-6-yl)-3-methyl-1-oxopentan-2-yl]amino]-1,3,4-oxadiazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 171632220
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 171632260
(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one
CID 178127846
1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone
CID 171632484
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[5-chloro-2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
CID 171631840
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]propan-1-one
CID 174249199
5,6-dichloro-N-[(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 176994011
1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone
CID 171631875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one?
The IUPAC name of (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one (CID 171631793) is (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one.
What is the SMILES notation for (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one?
The canonical SMILES for (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one is CC[C@@H](Nc1nnc(-c2ccc(Cl)c3n[nH]nc23)o1)C(=O)N1CC[C@]2(C1)CC2(F)F.
What is the InChIKey of (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one?
The InChIKey is LMJORKDGJZRQGC-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H18ClF2N7O2/c1-2-11(15(29)28-6-5-17(8-28)7-18(17,20)21)22-16-26-25-14(30-16)9-3-4-10(19)13-12(9)23-27-24-13/h3-4,11H,2,5-8H2,1H3,(H,22,26)(H,23,24,27)/t11-,17-/m1/s1.
What are the key properties of (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one?
(2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one has a molecular weight of 437.84 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(7-chloro-2H-benzotriazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]butan-1-one is sourced from PubChem (CID 171631793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).