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

C25H24F3N5O4 — CID 118107195

IUPAC(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(31-20)33(18-7-9-32(21)12-18)24(36)30-17-6-8-29-22(11-17)37-14-19(35)13-34/h1-6,8,10-11,18-19,34-35H,7,9,12-14H2,(H,29,30,36)/t18-,19?/m0/s1
InChIKeyQULJSNPOYCGLAA-OYKVQYDMSA-N
MW515.49 g/mol
LogP3.53
Rot. Bonds6

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

(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107195) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107195
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(31-20)33(18-7-9-32(21)12-18)24(36)30-17-6-8-29-22(11-17)37-14-19(35)13-34/h1-6,8,10-11,18-19,34-35H,7,9,12-14H2,(H,29,30,36)/t18-,19?/m0/s1
InChIKeyQULJSNPOYCGLAA-OYKVQYDMSA-N
XLogP3.53
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107195) is (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(OCC(O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QULJSNPOYCGLAA-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c26-25(27,28)16-3-1-2-15(10-16)20-4-5-21-23(31-20)33(18-7-9-32(21)12-18)24(36)30-17-6-8-29-22(11-17)37-14-19(35)13-34/h1-6,8,10-11,18-19,34-35H,7,9,12-14H2,(H,29,30,36)/t18-,19?/m0/s1.
What are the key properties of (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).