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

C26H26F3N5O4 — CID 121350576

IUPAC(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)[C@H]1CCN2C1
InChIInChI=1S/C26H26F3N5O4/c1-15-9-21-24(32-23(15)16-3-2-4-17(10-16)26(27,28)29)34(19-6-8-33(21)12-19)25(37)31-18-5-7-30-22(11-18)38-14-20(36)13-35/h2-5,7,9-11,19-20,35-36H,6,8,12-14H2,1H3,(H,30,31,37)/t19-,20-/m0/s1
InChIKeyVGTLSTIWTWRNOU-PMACEKPBSA-N
MW529.52 g/mol
LogP3.83
Rot. Bonds6

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

(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121350576) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121350576
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)[C@H]1CCN2C1
InChIInChI=1S/C26H26F3N5O4/c1-15-9-21-24(32-23(15)16-3-2-4-17(10-16)26(27,28)29)34(19-6-8-33(21)12-19)25(37)31-18-5-7-30-22(11-18)38-14-20(36)13-35/h2-5,7,9-11,19-20,35-36H,6,8,12-14H2,1H3,(H,30,31,37)/t19-,20-/m0/s1
InChIKeyVGTLSTIWTWRNOU-PMACEKPBSA-N
XLogP3.83
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121350576) is (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VGTLSTIWTWRNOU-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-15-9-21-24(32-23(15)16-3-2-4-17(10-16)26(27,28)29)34(19-6-8-33(21)12-19)25(37)31-18-5-7-30-22(11-18)38-14-20(36)13-35/h2-5,7,9-11,19-20,35-36H,6,8,12-14H2,1H3,(H,30,31,37)/t19-,20-/m0/s1.
What are the key properties of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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 529.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-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 121350576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).