(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H19F3N6O3 — CID 118107272

IUPAC(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC(CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H19F3N6O3/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31)/t11-,14?/m0/s1
InChIKeyJNIUCRQWCYWETN-ZSOXZCCMSA-N
MW436.39 g/mol
LogP1.76
Rot. Bonds4

About (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 118107272) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID118107272
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC(CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H19F3N6O3/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31)/t11-,14?/m0/s1
InChIKeyJNIUCRQWCYWETN-ZSOXZCCMSA-N
XLogP1.76
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 118107272) is (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NC(CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is JNIUCRQWCYWETN-ZSOXZCCMSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31)/t11-,14?/m0/s1.
What are the key properties of (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 436.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 118107272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).