(9S)-6-(2,2-difluorocyclopropyl)-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

C26H31F2N6O5+ — CID 121351613

IUPAC(9S)-6-(2,2-difluorocyclopropyl)-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
SMILESCC1(C)OC[C@H](COc2ccnc(N3c4c(ccc[n+]4C4CC4(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-31-20(9-15)34-14-8-17(22(29)35)21(23(30)36)33(11-14)18-4-3-7-32(24(18)34)19-10-26(19,27)28/h3-7,9,14,16-17,19,21H,8,10-13H2,1-2H3,(H3-,29,30,35,36)/p+1/t14-,16-,17?,19?,21?/m0/s1
InChIKeyKAYGHHDFNSKNGX-GILTXSMLSA-O
MW545.57 g/mol
LogP1.17
Rot. Bonds7

About (9S)-6-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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 121351613) has the molecular formula C26H31F2N6O5+ and a molecular weight of 545.57 g/mol. Its IUPAC name is (9S)-6-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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 CID121351613
Molecular FormulaC26H31F2N6O5+
Molecular Weight545.57 g/mol
Exact Mass545.23
IUPAC Name(9S)-6-(2,2-difluorocyclopropyl)-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
SMILESCC1(C)OC[C@H](COc2ccnc(N3c4c(ccc[n+]4C4CC4(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-31-20(9-15)34-14-8-17(22(29)35)21(23(30)36)33(11-14)18-4-3-7-32(24(18)34)19-10-26(19,27)28/h3-7,9,14,16-17,19,21H,8,10-13H2,1-2H3,(H3-,29,30,35,36)/p+1/t14-,16-,17?,19?,21?/m0/s1
InChIKeyKAYGHHDFNSKNGX-GILTXSMLSA-O
XLogP1.17
TPSA137.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-6-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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 121351613) is (9S)-6-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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-difluorocyclopropyl)-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 CC1(C)OC[C@H](COc2ccnc(N3c4c(ccc[n+]4C4CC4(F)F)N4C[C@@H]3CC(C(N)=O)C4C(N)=O)c2)O1.
What is the InChIKey of (9S)-6-(2,2-difluorocyclopropyl)-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 KAYGHHDFNSKNGX-GILTXSMLSA-O. The full InChI is InChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-31-20(9-15)34-14-8-17(22(29)35)21(23(30)36)33(11-14)18-4-3-7-32(24(18)34)19-10-26(19,27)28/h3-7,9,14,16-17,19,21H,8,10-13H2,1-2H3,(H3-,29,30,35,36)/p+1/t14-,16-,17?,19?,21?/m0/s1.
What are the key properties of (9S)-6-(2,2-difluorocyclopropyl)-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-difluorocyclopropyl)-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 545.57 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-(2,2-difluorocyclopropyl)-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 121351613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).