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

C24H24ClF3N6O4 — CID 121351920

IUPAC(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
InChIInChI=1S/C24H23F3N6O4.ClH/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34;/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36);1H/t17-,18+;/m0./s1
InChIKeyRZBIOHFUFUJJAJ-CJRXIRLBSA-N
MW552.94 g/mol
LogP3.34
Rot. Bonds6

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

(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (PubChem CID 121351920) has the molecular formula C24H24ClF3N6O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
PubChem CID121351920
Molecular FormulaC24H24ClF3N6O4
Molecular Weight552.94 g/mol
Exact Mass552.15
IUPAC Name(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
InChIInChI=1S/C24H23F3N6O4.ClH/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34;/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36);1H/t17-,18+;/m0./s1
InChIKeyRZBIOHFUFUJJAJ-CJRXIRLBSA-N
XLogP3.34
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.94
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The IUPAC name of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (CID 121351920) is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.
What is the SMILES notation for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The canonical SMILES for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is Cl.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The InChIKey is RZBIOHFUFUJJAJ-CJRXIRLBSA-N. The full InChI is InChI=1S/C24H23F3N6O4.ClH/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34;/h1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36);1H/t17-,18+;/m0./s1.
What are the key properties of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride has a molecular weight of 552.94 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is sourced from PubChem (CID 121351920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).