N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine

C19H27F2N3O4S — CID 170738104

IUPACN-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCOc1ncc(C)cc1S(=O)(=O)N1CC2(CC(NC3CCC(F)(F)CC3)CO2)C1
InChIInChI=1S/C19H27F2N3O4S/c1-13-7-16(17(27-2)22-9-13)29(25,26)24-11-18(12-24)8-15(10-28-18)23-14-3-5-19(20,21)6-4-14/h7,9,14-15,23H,3-6,8,10-12H2,1-2H3
InChIKeyQXLNNGFELLSIHY-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.10
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine

N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine (PubChem CID 170738104) has the molecular formula C19H27F2N3O4S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
PubChem CID170738104
Molecular FormulaC19H27F2N3O4S
Molecular Weight431.51 g/mol
Exact Mass431.17
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCOc1ncc(C)cc1S(=O)(=O)N1CC2(CC(NC3CCC(F)(F)CC3)CO2)C1
InChIInChI=1S/C19H27F2N3O4S/c1-13-7-16(17(27-2)22-9-13)29(25,26)24-11-18(12-24)8-15(10-28-18)23-14-3-5-19(20,21)6-4-14/h7,9,14-15,23H,3-6,8,10-12H2,1-2H3
InChIKeyQXLNNGFELLSIHY-UHFFFAOYSA-N
XLogP2.10
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine (CID 170738104) is N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine is COc1ncc(C)cc1S(=O)(=O)N1CC2(CC(NC3CCC(F)(F)CC3)CO2)C1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
The InChIKey is QXLNNGFELLSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4S/c1-13-7-16(17(27-2)22-9-13)29(25,26)24-11-18(12-24)8-15(10-28-18)23-14-3-5-19(20,21)6-4-14/h7,9,14-15,23H,3-6,8,10-12H2,1-2H3.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine?
N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine has a molecular weight of 431.51 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-5-oxa-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 170738104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).