(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

C26H30F2N6O5 — CID 121351614

IUPAC(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(N3c4nc(C(=O)NC5CC5(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-30-20(8-15)34-14-4-3-7-33(11-14)18-9-17(22(29)35)21(32-23(18)34)24(36)31-19-10-26(19,27)28/h5-6,8-9,14,16,19H,3-4,7,10-13H2,1-2H3,(H2,29,35)(H,31,36)/t14-,16-,19?/m0/s1
InChIKeyZKFYXDQTIMFXQT-QAQDEBIESA-N
MW544.56 g/mol
LogP2.36
Rot. Bonds7

About (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (PubChem CID 121351614) has the molecular formula C26H30F2N6O5 and a molecular weight of 544.56 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
PubChem CID121351614
Molecular FormulaC26H30F2N6O5
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(N3c4nc(C(=O)NC5CC5(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)c2)O1
InChIInChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-30-20(8-15)34-14-4-3-7-33(11-14)18-9-17(22(29)35)21(32-23(18)34)24(36)31-19-10-26(19,27)28/h5-6,8-9,14,16,19H,3-4,7,10-13H2,1-2H3,(H2,29,35)(H,31,36)/t14-,16-,19?/m0/s1
InChIKeyZKFYXDQTIMFXQT-QAQDEBIESA-N
XLogP2.36
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (CID 121351614) is (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.
What is the SMILES notation for (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The canonical SMILES for (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is CC1(C)OC[C@H](COc2ccnc(N3c4nc(C(=O)NC5CC5(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The InChIKey is ZKFYXDQTIMFXQT-QAQDEBIESA-N. The full InChI is InChI=1S/C26H30F2N6O5/c1-25(2)38-13-16(39-25)12-37-15-5-6-30-20(8-15)34-14-4-3-7-33(11-14)18-9-17(22(29)35)21(32-23(18)34)24(36)31-19-10-26(19,27)28/h5-6,8-9,14,16,19H,3-4,7,10-13H2,1-2H3,(H2,29,35)(H,31,36)/t14-,16-,19?/m0/s1.
What are the key properties of (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
(9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide has a molecular weight of 544.56 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-(2,2-difluorocyclopropyl)-8-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is sourced from PubChem (CID 121351614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).