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

C25H30F3N7O5 — CID 121351627

IUPAC(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)17-6-7-18-21(32-17)35(15-5-4-8-34(18)11-15)23(37)33-19-9-30-20(10-29-19)38-12-16-13-39-24(2,3)40-16/h6-7,9-10,14-16H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,33,37)/t14-,15+,16+/m1/s1
InChIKeyVQVSXCALFKBOEK-PMPSAXMXSA-N
MW565.55 g/mol
LogP3.10
Rot. Bonds6

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

(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121351627) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121351627
Molecular FormulaC25H30F3N7O5
Molecular Weight565.55 g/mol
Exact Mass565.23
IUPAC Name(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)17-6-7-18-21(32-17)35(15-5-4-8-34(18)11-15)23(37)33-19-9-30-20(10-29-19)38-12-16-13-39-24(2,3)40-16/h6-7,9-10,14-16H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,33,37)/t14-,15+,16+/m1/s1
InChIKeyVQVSXCALFKBOEK-PMPSAXMXSA-N
XLogP3.10
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-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-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 121351627) is (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OC[C@H]3COC(C)(C)O3)cn1)[C@H]1CCCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is VQVSXCALFKBOEK-PMPSAXMXSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-14(25(26,27)28)31-22(36)17-6-7-18-21(32-17)35(15-5-4-8-34(18)11-15)23(37)33-19-9-30-20(10-29-19)38-12-16-13-39-24(2,3)40-16/h6-7,9-10,14-16H,4-5,8,11-13H2,1-3H3,(H,31,36)(H,29,33,37)/t14-,15+,16+/m1/s1.
What are the key properties of (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 565.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121351627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).