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

C24H23Cl2F3N6O4 — CID 121350562

IUPAC(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cncc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C24H22ClF3N6O4.ClH/c25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)10-15)23(37)31-19-8-29-9-20(30-19)38-12-16(36)11-35;/h1-3,6-9,15-16,35-36H,4-5,10-12H2,(H,30,31,37);1H/t15-,16-;/m0./s1
InChIKeyOVMDFEVEDZFXSO-MOGJOVFKSA-N
MW587.39 g/mol
LogP4.00
Rot. Bonds6

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

(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (PubChem CID 121350562) has the molecular formula C24H23Cl2F3N6O4 and a molecular weight of 587.39 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
PubChem CID121350562
Molecular FormulaC24H23Cl2F3N6O4
Molecular Weight587.39 g/mol
Exact Mass586.11
IUPAC Name(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cncc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C24H22ClF3N6O4.ClH/c25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)10-15)23(37)31-19-8-29-9-20(30-19)38-12-16(36)11-35;/h1-3,6-9,15-16,35-36H,4-5,10-12H2,(H,30,31,37);1H/t15-,16-;/m0./s1
InChIKeyOVMDFEVEDZFXSO-MOGJOVFKSA-N
XLogP4.00
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride (CID 121350562) is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride.
What is the SMILES notation for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The canonical SMILES for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is Cl.O=C(Nc1cncc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
The InChIKey is OVMDFEVEDZFXSO-MOGJOVFKSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4.ClH/c25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)10-15)23(37)31-19-8-29-9-20(30-19)38-12-16(36)11-35;/h1-3,6-9,15-16,35-36H,4-5,10-12H2,(H,30,31,37);1H/t15-,16-;/m0./s1.
What are the key properties of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride?
(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride has a molecular weight of 587.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;hydrochloride is sourced from PubChem (CID 121350562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).