(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

C23H22F3N7O4 — CID 121351901

IUPAC(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1ncc(OC[C@@H](O)CO)cn1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C23H22F3N7O4/c24-23(25,26)13-3-1-2-12(4-13)19-27-8-18-20(31-19)30-14-5-17(33(18)9-14)21(36)32-22-28-6-16(7-29-22)37-11-15(35)10-34/h1-4,6-8,14-15,17,34-35H,5,9-11H2,(H,27,30,31)(H,28,29,32,36)/t14-,15-,17?/m0/s1
InChIKeyCLCNYAZPZRYBCM-GIIGEWEBSA-N
MW517.47 g/mol
LogP1.70
Rot. Bonds7

About (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (PubChem CID 121351901) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
PubChem CID121351901
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1ncc(OC[C@@H](O)CO)cn1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C23H22F3N7O4/c24-23(25,26)13-3-1-2-12(4-13)19-27-8-18-20(31-19)30-14-5-17(33(18)9-14)21(36)32-22-28-6-16(7-29-22)37-11-15(35)10-34/h1-4,6-8,14-15,17,34-35H,5,9-11H2,(H,27,30,31)(H,28,29,32,36)/t14-,15-,17?/m0/s1
InChIKeyCLCNYAZPZRYBCM-GIIGEWEBSA-N
XLogP1.70
TPSA145.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (CID 121351901) is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is O=C(Nc1ncc(OC[C@@H](O)CO)cn1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2.
What is the InChIKey of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The InChIKey is CLCNYAZPZRYBCM-GIIGEWEBSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c24-23(25,26)13-3-1-2-12(4-13)19-27-8-18-20(31-19)30-14-5-17(33(18)9-14)21(36)32-22-28-6-16(7-29-22)37-11-15(35)10-34/h1-4,6-8,14-15,17,34-35H,5,9-11H2,(H,27,30,31)(H,28,29,32,36)/t14-,15-,17?/m0/s1.
What are the key properties of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 121351901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).