propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate

C19H25BrF2N2O2 — CID 126590270

IUPACpropan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C19H25BrF2N2O2/c1-11(2)26-15(25)9-14-12(3)23-13(4)16(20)17(14)24-7-5-18(6-8-24)10-19(18,21)22/h11H,5-10H2,1-4H3
InChIKeyNUDXSQFYZMXNJM-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.58
Rot. Bonds4

About propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590270) has the molecular formula C19H25BrF2N2O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590270
Molecular FormulaC19H25BrF2N2O2
Molecular Weight431.32 g/mol
Exact Mass430.11
IUPAC Namepropan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C19H25BrF2N2O2/c1-11(2)26-15(25)9-14-12(3)23-13(4)16(20)17(14)24-7-5-18(6-8-24)10-19(18,21)22/h11H,5-10H2,1-4H3
InChIKeyNUDXSQFYZMXNJM-UHFFFAOYSA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate (CID 126590270) is propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is NUDXSQFYZMXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrF2N2O2/c1-11(2)26-15(25)9-14-12(3)23-13(4)16(20)17(14)24-7-5-18(6-8-24)10-19(18,21)22/h11H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 431.32 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).