8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H24F3N7O5 — CID 140824585

IUPAC8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ncn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H24F3N7O5/c1-11(21(22,23)24)27-19(34)14-2-3-15-18(28-14)31(12-4-5-30(15)7-12)20(35)29-16-6-17(26-10-25-16)36-9-13(33)8-32/h2-3,6,10-13,32-33H,4-5,7-9H2,1H3,(H,27,34)(H,25,26,29,35)/t11-,12?,13+/m1/s1
InChIKeyVTQAGPMNYNVYPC-YPHAAILGSA-N
MW511.46 g/mol
LogP0.92
Rot. Bonds7

About 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824585) has the molecular formula C21H24F3N7O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824585
Molecular FormulaC21H24F3N7O5
Molecular Weight511.46 g/mol
Exact Mass511.18
IUPAC Name8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ncn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H24F3N7O5/c1-11(21(22,23)24)27-19(34)14-2-3-15-18(28-14)31(12-4-5-30(15)7-12)20(35)29-16-6-17(26-10-25-16)36-9-13(33)8-32/h2-3,6,10-13,32-33H,4-5,7-9H2,1H3,(H,27,34)(H,25,26,29,35)/t11-,12?,13+/m1/s1
InChIKeyVTQAGPMNYNVYPC-YPHAAILGSA-N
XLogP0.92
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824585) is 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ncn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is VTQAGPMNYNVYPC-YPHAAILGSA-N. The full InChI is InChI=1S/C21H24F3N7O5/c1-11(21(22,23)24)27-19(34)14-2-3-15-18(28-14)31(12-4-5-30(15)7-12)20(35)29-16-6-17(26-10-25-16)36-9-13(33)8-32/h2-3,6,10-13,32-33H,4-5,7-9H2,1H3,(H,27,34)(H,25,26,29,35)/t11-,12?,13+/m1/s1.
What are the key properties of 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 511.46 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).