(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C22H27F3N6O5 — CID 121352236

IUPAC(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cccc(OC[C@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H27F3N6O5/c1-12(22(23,24)25)26-20(34)15-5-6-16-19(27-15)31(13-7-8-30(16)9-13)21(35)29-17-3-2-4-18(28-17)36-11-14(33)10-32/h2-6,12-15,27,32-33H,7-11H2,1H3,(H,26,34)(H,28,29,35)/t12-,13+,14-,15?/m1/s1
InChIKeyXNOUHGFKSLIBDV-PEUVFPKISA-N
MW512.49 g/mol
LogP0.50
Rot. Bonds7

About (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352236) has the molecular formula C22H27F3N6O5 and a molecular weight of 512.49 g/mol. Its IUPAC name is (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352236
Molecular FormulaC22H27F3N6O5
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC Name(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cccc(OC[C@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H27F3N6O5/c1-12(22(23,24)25)26-20(34)15-5-6-16-19(27-15)31(13-7-8-30(16)9-13)21(35)29-17-3-2-4-18(28-17)36-11-14(33)10-32/h2-6,12-15,27,32-33H,7-11H2,1H3,(H,26,34)(H,28,29,35)/t12-,13+,14-,15?/m1/s1
InChIKeyXNOUHGFKSLIBDV-PEUVFPKISA-N
XLogP0.50
TPSA139.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352236) is (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is C[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cccc(OC[C@H](O)CO)n1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is XNOUHGFKSLIBDV-PEUVFPKISA-N. The full InChI is InChI=1S/C22H27F3N6O5/c1-12(22(23,24)25)26-20(34)15-5-6-16-19(27-15)31(13-7-8-30(16)9-13)21(35)29-17-3-2-4-18(28-17)36-11-14(33)10-32/h2-6,12-15,27,32-33H,7-11H2,1H3,(H,26,34)(H,28,29,35)/t12-,13+,14-,15?/m1/s1.
What are the key properties of (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 512.49 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).