(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide

C26H33F2N6O5+ — CID 121351695

IUPAC(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
SMILESCC(F)(F)C[n+]1cccc2c1N(c1cc(OC[C@H]3COC(C)(C)O3)ccn1)[C@H]1CC(C(N)=O)C(C(N)=O)N2C1
InChIInChI=1S/C26H32F2N6O5/c1-25(2)38-13-17(39-25)12-37-16-6-7-31-20(10-16)34-15-9-18(22(29)35)21(23(30)36)33(11-15)19-5-4-8-32(24(19)34)14-26(3,27)28/h4-8,10,15,17-18,21H,9,11-14H2,1-3H3,(H3-,29,30,35,36)/p+1/t15-,17-,18?,21?/m0/s1
InChIKeyLJIXYJKIWBIZHY-PDORWXRYSA-O
MW547.58 g/mol
LogP1.24
Rot. Bonds8

About (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide

(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide (PubChem CID 121351695) has the molecular formula C26H33F2N6O5+ and a molecular weight of 547.58 g/mol. Its IUPAC name is (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide.

Molecular Properties

Compound Name(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
PubChem CID121351695
Molecular FormulaC26H33F2N6O5+
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Name(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide
SMILESCC(F)(F)C[n+]1cccc2c1N(c1cc(OC[C@H]3COC(C)(C)O3)ccn1)[C@H]1CC(C(N)=O)C(C(N)=O)N2C1
InChIInChI=1S/C26H32F2N6O5/c1-25(2)38-13-17(39-25)12-37-16-6-7-31-20(10-16)34-15-9-18(22(29)35)21(23(30)36)33(11-15)19-5-4-8-32(24(19)34)14-26(3,27)28/h4-8,10,15,17-18,21H,9,11-14H2,1-3H3,(H3-,29,30,35,36)/p+1/t15-,17-,18?,21?/m0/s1
InChIKeyLJIXYJKIWBIZHY-PDORWXRYSA-O
XLogP1.24
TPSA137.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The IUPAC name of (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide (CID 121351695) is (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide.
What is the SMILES notation for (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The canonical SMILES for (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide is CC(F)(F)C[n+]1cccc2c1N(c1cc(OC[C@H]3COC(C)(C)O3)ccn1)[C@H]1CC(C(N)=O)C(C(N)=O)N2C1.
What is the InChIKey of (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
The InChIKey is LJIXYJKIWBIZHY-PDORWXRYSA-O. The full InChI is InChI=1S/C26H32F2N6O5/c1-25(2)38-13-17(39-25)12-37-16-6-7-31-20(10-16)34-15-9-18(22(29)35)21(23(30)36)33(11-15)19-5-4-8-32(24(19)34)14-26(3,27)28/h4-8,10,15,17-18,21H,9,11-14H2,1-3H3,(H3-,29,30,35,36)/p+1/t15-,17-,18?,21?/m0/s1.
What are the key properties of (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide?
(9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide has a molecular weight of 547.58 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-(2,2-difluoropropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,8-diaza-6-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11,12-dicarboxamide is sourced from PubChem (CID 121351695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).