(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

C22H26F3N7O5 — CID 135370742

IUPAC(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C22H26F3N7O5/c1-12(22(23,24)25)28-20(35)18-27-8-16-19(30-18)32(13-3-2-6-31(16)9-13)21(36)29-17-7-15(4-5-26-17)37-11-14(34)10-33/h4-5,7-8,12-14,33-34H,2-3,6,9-11H2,1H3,(H,28,35)(H,26,29,36)/t12-,13+,14-/m1/s1
InChIKeyVUSMLQQMIZNHSO-HZSPNIEDSA-N
MW525.49 g/mol
LogP1.31
Rot. Bonds7

About (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 135370742) has the molecular formula C22H26F3N7O5 and a molecular weight of 525.49 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID135370742
Molecular FormulaC22H26F3N7O5
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F
InChIInChI=1S/C22H26F3N7O5/c1-12(22(23,24)25)28-20(35)18-27-8-16-19(30-18)32(13-3-2-6-31(16)9-13)21(36)29-17-7-15(4-5-26-17)37-11-14(34)10-33/h4-5,7-8,12-14,33-34H,2-3,6,9-11H2,1H3,(H,28,35)(H,26,29,36)/t12-,13+,14-/m1/s1
InChIKeyVUSMLQQMIZNHSO-HZSPNIEDSA-N
XLogP1.31
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 135370742) is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is VUSMLQQMIZNHSO-HZSPNIEDSA-N. The full InChI is InChI=1S/C22H26F3N7O5/c1-12(22(23,24)25)28-20(35)18-27-8-16-19(30-18)32(13-3-2-6-31(16)9-13)21(36)29-17-7-15(4-5-26-17)37-11-14(34)10-33/h4-5,7-8,12-14,33-34H,2-3,6,9-11H2,1H3,(H,28,35)(H,26,29,36)/t12-,13+,14-/m1/s1.
What are the key properties of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 525.49 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 135370742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).