N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane

C24H39F2N3O3S — CID 169160903

IUPACN-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane
SMILESCC.CCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cnc(C(C)(F)F)cc2C2CC2)C1
InChIInChI=1S/C22H33F2N3O3S.C2H6/c1-3-22(13-25-11-16-6-8-30-9-7-16)14-27(15-22)31(28,29)19-12-26-20(21(2,23)24)10-18(19)17-4-5-17;1-2/h10,12,16-17,25H,3-9,11,13-15H2,1-2H3;1-2H3
InChIKeySXNQRZLUJRIRMM-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.51
Rot. Bonds9

About N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane

N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane (PubChem CID 169160903) has the molecular formula C24H39F2N3O3S and a molecular weight of 487.66 g/mol. Its IUPAC name is N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane.

Molecular Properties

Compound NameN-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane
PubChem CID169160903
Molecular FormulaC24H39F2N3O3S
Molecular Weight487.66 g/mol
Exact Mass487.27
IUPAC NameN-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane
SMILESCC.CCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cnc(C(C)(F)F)cc2C2CC2)C1
InChIInChI=1S/C22H33F2N3O3S.C2H6/c1-3-22(13-25-11-16-6-8-30-9-7-16)14-27(15-22)31(28,29)19-12-26-20(21(2,23)24)10-18(19)17-4-5-17;1-2/h10,12,16-17,25H,3-9,11,13-15H2,1-2H3;1-2H3
InChIKeySXNQRZLUJRIRMM-UHFFFAOYSA-N
XLogP4.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane?
The IUPAC name of N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane (CID 169160903) is N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane.
What is the SMILES notation for N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane?
The canonical SMILES for N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane is CC.CCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cnc(C(C)(F)F)cc2C2CC2)C1.
What is the InChIKey of N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane?
The InChIKey is SXNQRZLUJRIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3S.C2H6/c1-3-22(13-25-11-16-6-8-30-9-7-16)14-27(15-22)31(28,29)19-12-26-20(21(2,23)24)10-18(19)17-4-5-17;1-2/h10,12,16-17,25H,3-9,11,13-15H2,1-2H3;1-2H3.
What are the key properties of N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane?
N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane has a molecular weight of 487.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane is sourced from PubChem (CID 169160903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).