(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H18F4N6O3 — CID 121352387

IUPAC(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC[C@@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C19H18F4N6O3/c20-10-1-4-15(24-7-10)27-18(32)29-11-5-6-28(9-11)13-3-2-12(26-16(13)29)17(31)25-8-14(30)19(21,22)23/h1-4,7,11,14,30H,5-6,8-9H2,(H,25,31)(H,24,27,32)/t11-,14+/m0/s1
InChIKeyKANAMYHTBQEVGO-SMDDNHRTSA-N
MW454.38 g/mol
LogP1.90
Rot. Bonds4

About (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352387) has the molecular formula C19H18F4N6O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-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-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352387
Molecular FormulaC19H18F4N6O3
Molecular Weight454.38 g/mol
Exact Mass454.14
IUPAC Name(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC[C@@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C19H18F4N6O3/c20-10-1-4-15(24-7-10)27-18(32)29-11-5-6-28(9-11)13-3-2-12(26-16(13)29)17(31)25-8-14(30)19(21,22)23/h1-4,7,11,14,30H,5-6,8-9H2,(H,25,31)(H,24,27,32)/t11-,14+/m0/s1
InChIKeyKANAMYHTBQEVGO-SMDDNHRTSA-N
XLogP1.90
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-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-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-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-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352387) is (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-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-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-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-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NC[C@@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is KANAMYHTBQEVGO-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H18F4N6O3/c20-10-1-4-15(24-7-10)27-18(32)29-11-5-6-28(9-11)13-3-2-12(26-16(13)29)17(31)25-8-14(30)19(21,22)23/h1-4,7,11,14,30H,5-6,8-9H2,(H,25,31)(H,24,27,32)/t11-,14+/m0/s1.
What are the key properties of (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 454.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).