(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C17H19FN4O2 — CID 123158452

IUPAC(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccc(F)nc2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H19FN4O2/c1-17(2,8-23)20-16(24)14-12-6-9-5-11(9)15(12)22(21-14)10-3-4-13(18)19-7-10/h3-4,7,9,11,23H,5-6,8H2,1-2H3,(H,20,24)/t9-,11-/m1/s1
InChIKeyKXUZHHQJFQBDTP-MWLCHTKSSA-N
MW330.36 g/mol
LogP1.57
Rot. Bonds4

About (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123158452) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123158452
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccc(F)nc2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C17H19FN4O2/c1-17(2,8-23)20-16(24)14-12-6-9-5-11(9)15(12)22(21-14)10-3-4-13(18)19-7-10/h3-4,7,9,11,23H,5-6,8H2,1-2H3,(H,20,24)/t9-,11-/m1/s1
InChIKeyKXUZHHQJFQBDTP-MWLCHTKSSA-N
XLogP1.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123158452) is (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-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-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CO)NC(=O)c1nn(-c2ccc(F)nc2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is KXUZHHQJFQBDTP-MWLCHTKSSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-17(2,8-23)20-16(24)14-12-6-9-5-11(9)15(12)22(21-14)10-3-4-13(18)19-7-10/h3-4,7,9,11,23H,5-6,8H2,1-2H3,(H,20,24)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 330.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(6-fluoro-3-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123158452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).