(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C17H16F4N4O2 — CID 123831034

IUPAC(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)c1nn(-c2ccc(F)cn2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H16F4N4O2/c18-9-1-2-13(22-6-9)25-15-11-3-8(11)4-12(15)14(24-25)16(27)23-10(7-26)5-17(19,20)21/h1-2,6,8,10-11,26H,3-5,7H2,(H,23,27)/t8-,10+,11-/m1/s1
InChIKeyVYAOJSVQXHLWRS-DVVUODLYSA-N
MW384.33 g/mol
LogP2.11
Rot. Bonds5

About (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123831034) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123831034
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)c1nn(-c2ccc(F)cn2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H16F4N4O2/c18-9-1-2-13(22-6-9)25-15-11-3-8(11)4-12(15)14(24-25)16(27)23-10(7-26)5-17(19,20)21/h1-2,6,8,10-11,26H,3-5,7H2,(H,23,27)/t8-,10+,11-/m1/s1
InChIKeyVYAOJSVQXHLWRS-DVVUODLYSA-N
XLogP2.11
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123831034) is (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(N[C@H](CO)CC(F)(F)F)c1nn(-c2ccc(F)cn2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is VYAOJSVQXHLWRS-DVVUODLYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-9-1-2-13(22-6-9)25-15-11-3-8(11)4-12(15)14(24-25)16(27)23-10(7-26)5-17(19,20)21/h1-2,6,8,10-11,26H,3-5,7H2,(H,23,27)/t8-,10+,11-/m1/s1.
What are the key properties of (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 384.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123831034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).