N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C17H24F2N6O3S — CID 166388432

IUPACN-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1ncccc1C(NCC(C)(C)S(C)(=O)=O)c1nnnn1C1CC(F)(F)C1
InChIInChI=1S/C17H24F2N6O3S/c1-16(2,29(4,26)27)10-21-13(12-6-5-7-20-15(12)28-3)14-22-23-24-25(14)11-8-17(18,19)9-11/h5-7,11,13,21H,8-10H2,1-4H3
InChIKeyLEBUQZIWZSPOKR-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.55
Rot. Bonds8

About N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 166388432) has the molecular formula C17H24F2N6O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID166388432
Molecular FormulaC17H24F2N6O3S
Molecular Weight430.48 g/mol
Exact Mass430.16
IUPAC NameN-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1ncccc1C(NCC(C)(C)S(C)(=O)=O)c1nnnn1C1CC(F)(F)C1
InChIInChI=1S/C17H24F2N6O3S/c1-16(2,29(4,26)27)10-21-13(12-6-5-7-20-15(12)28-3)14-22-23-24-25(14)11-8-17(18,19)9-11/h5-7,11,13,21H,8-10H2,1-4H3
InChIKeyLEBUQZIWZSPOKR-UHFFFAOYSA-N
XLogP1.55
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 166388432) is N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is COc1ncccc1C(NCC(C)(C)S(C)(=O)=O)c1nnnn1C1CC(F)(F)C1.
What is the InChIKey of N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is LEBUQZIWZSPOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O3S/c1-16(2,29(4,26)27)10-21-13(12-6-5-7-20-15(12)28-3)14-22-23-24-25(14)11-8-17(18,19)9-11/h5-7,11,13,21H,8-10H2,1-4H3.
What are the key properties of N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 430.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-difluorocyclobutyl)tetrazol-5-yl]-(2-methoxy-3-pyridinyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 166388432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).