N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine

C17H23F2N3O2S — CID 170738092

IUPACN-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCOc1ncc(C)cc1SN1CC2(CC(NC3CC(F)(F)C3)CO2)C1
InChIInChI=1S/C17H23F2N3O2S/c1-11-3-14(15(23-2)20-7-11)25-22-9-16(10-22)4-13(8-24-16)21-12-5-17(18,19)6-12/h3,7,12-13,21H,4-6,8-10H2,1-2H3
InChIKeyBTTLMZMPSISWIR-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.64
Rot. Bonds5

About N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine

N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine (PubChem CID 170738092) has the molecular formula C17H23F2N3O2S and a molecular weight of 371.45 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
PubChem CID170738092
Molecular FormulaC17H23F2N3O2S
Molecular Weight371.45 g/mol
Exact Mass371.15
IUPAC NameN-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCOc1ncc(C)cc1SN1CC2(CC(NC3CC(F)(F)C3)CO2)C1
InChIInChI=1S/C17H23F2N3O2S/c1-11-3-14(15(23-2)20-7-11)25-22-9-16(10-22)4-13(8-24-16)21-12-5-17(18,19)6-12/h3,7,12-13,21H,4-6,8-10H2,1-2H3
InChIKeyBTTLMZMPSISWIR-UHFFFAOYSA-N
XLogP2.64
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine (CID 170738092) is N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine is COc1ncc(C)cc1SN1CC2(CC(NC3CC(F)(F)C3)CO2)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The InChIKey is BTTLMZMPSISWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2S/c1-11-3-14(15(23-2)20-7-11)25-22-9-16(10-22)4-13(8-24-16)21-12-5-17(18,19)6-12/h3,7,12-13,21H,4-6,8-10H2,1-2H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine has a molecular weight of 371.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-5-oxa-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 170738092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).