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

C24H23F3N6O4 — CID 121352011

IUPAC(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1cncc(OC[C@@H](O)CO)c1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)14-3-1-2-13(4-14)21-29-9-20-22(32-21)30-16-6-19(33(20)10-16)23(36)31-15-5-18(8-28-7-15)37-12-17(35)11-34/h1-5,7-9,16-17,19,34-35H,6,10-12H2,(H,31,36)(H,29,30,32)/t16-,17-,19?/m0/s1
InChIKeyWDHRDISEWRCHFI-YGYNJSFOSA-N
MW516.48 g/mol
LogP2.30
Rot. Bonds7

About (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (PubChem CID 121352011) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
PubChem CID121352011
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1cncc(OC[C@@H](O)CO)c1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2
InChIInChI=1S/C24H23F3N6O4/c25-24(26,27)14-3-1-2-13(4-14)21-29-9-20-22(32-21)30-16-6-19(33(20)10-16)23(36)31-15-5-18(8-28-7-15)37-12-17(35)11-34/h1-5,7-9,16-17,19,34-35H,6,10-12H2,(H,31,36)(H,29,30,32)/t16-,17-,19?/m0/s1
InChIKeyWDHRDISEWRCHFI-YGYNJSFOSA-N
XLogP2.30
TPSA132.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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]-3-pyridinyl]-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]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (CID 121352011) is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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]-3-pyridinyl]-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]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is O=C(Nc1cncc(OC[C@@H](O)CO)c1)C1C[C@H]2CN1c1cnc(-c3cccc(C(F)(F)F)c3)nc1N2.
What is the InChIKey of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The InChIKey is WDHRDISEWRCHFI-YGYNJSFOSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c25-24(26,27)14-3-1-2-13(4-14)21-29-9-20-22(32-21)30-16-6-19(33(20)10-16)23(36)31-15-5-18(8-28-7-15)37-12-17(35)11-34/h1-5,7-9,16-17,19,34-35H,6,10-12H2,(H,31,36)(H,29,30,32)/t16-,17-,19?/m0/s1.
What are the key properties of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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]-3-pyridinyl]-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 516.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-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 121352011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).