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

C17H16ClF3N4O — CID 123245770

IUPAC(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@H]1C[C@@H]21)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c1-16(2,17(19,20)21)23-15(26)13-11-6-8-5-10(8)14(11)25(24-13)12-7-9(18)3-4-22-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,23,26)/t8-,10-/m1/s1
InChIKeyFKUUHCQJIKSUHT-PSASIEDQSA-N
MW384.79 g/mol
LogP3.65
Rot. Bonds3

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

(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123245770) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-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-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123245770
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@H]1C[C@@H]21)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O/c1-16(2,17(19,20)21)23-15(26)13-11-6-8-5-10(8)14(11)25(24-13)12-7-9(18)3-4-22-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,23,26)/t8-,10-/m1/s1
InChIKeyFKUUHCQJIKSUHT-PSASIEDQSA-N
XLogP3.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-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-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-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-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123245770) is (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-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-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-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-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@H]1C[C@@H]21)C(F)(F)F.
What is the InChIKey of (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is FKUUHCQJIKSUHT-PSASIEDQSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-16(2,17(19,20)21)23-15(26)13-11-6-8-5-10(8)14(11)25(24-13)12-7-9(18)3-4-22-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,23,26)/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 384.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123245770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).