(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C25H29F3N6O6 — CID 121352353

IUPAC(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NC[C@H](O)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C25H29F3N6O6/c1-24(2)39-13-16(40-24)12-38-15-5-7-29-20(9-15)32-23(37)34-14-6-8-33(11-14)18-4-3-17(31-21(18)34)22(36)30-10-19(35)25(26,27)28/h3-5,7,9,14,16,19,35H,6,8,10-13H2,1-2H3,(H,30,36)(H,29,32,37)/t14-,16-,19-/m0/s1
InChIKeyMJJHJTAUPAQRHH-QOKNQOGYSA-N
MW566.54 g/mol
LogP2.29
Rot. Bonds7

About (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352353) has the molecular formula C25H29F3N6O6 and a molecular weight of 566.54 g/mol. Its IUPAC name is (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352353
Molecular FormulaC25H29F3N6O6
Molecular Weight566.54 g/mol
Exact Mass566.21
IUPAC Name(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NC[C@H](O)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C25H29F3N6O6/c1-24(2)39-13-16(40-24)12-38-15-5-7-29-20(9-15)32-23(37)34-14-6-8-33(11-14)18-4-3-17(31-21(18)34)22(36)30-10-19(35)25(26,27)28/h3-5,7,9,14,16,19,35H,6,8,10-13H2,1-2H3,(H,30,36)(H,29,32,37)/t14-,16-,19-/m0/s1
InChIKeyMJJHJTAUPAQRHH-QOKNQOGYSA-N
XLogP2.29
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352353) is (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NC[C@H](O)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is MJJHJTAUPAQRHH-QOKNQOGYSA-N. The full InChI is InChI=1S/C25H29F3N6O6/c1-24(2)39-13-16(40-24)12-38-15-5-7-29-20(9-15)32-23(37)34-14-6-8-33(11-14)18-4-3-17(31-21(18)34)22(36)30-10-19(35)25(26,27)28/h3-5,7,9,14,16,19,35H,6,8,10-13H2,1-2H3,(H,30,36)(H,29,32,37)/t14-,16-,19-/m0/s1.
What are the key properties of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 566.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).